N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide

C20H22Cl2N8O6 — CID 157130346

IUPACN-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide
SMILESCN(C=O)/C(=C\[N+](=O)[O-])NCc1ccc(Cl)nc1.CN/C(=C/[N+](=O)[O-])N(C=O)Cc1ccc(Cl)nc1
InChIInChI=1S/2C10H11ClN4O3/c1-14(7-16)10(6-15(17)18)13-5-8-2-3-9(11)12-4-8;1-12-10(6-15(17)18)14(7-16)5-8-2-3-9(11)13-4-8/h2-4,6-7,13H,5H2,1H3;2-4,6-7,12H,5H2,1H3/b2*10-6-
InChIKeyAIZMZBFBEPUYEI-VRGQSPJESA-N
MW541.35 g/mol
LogP1.98
Rot. Bonds12

About N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide

N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide (PubChem CID 157130346) has the molecular formula C20H22Cl2N8O6 and a molecular weight of 541.35 g/mol. Its IUPAC name is N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide.

Molecular Properties

Compound NameN-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide
PubChem CID157130346
Molecular FormulaC20H22Cl2N8O6
Molecular Weight541.35 g/mol
Exact Mass540.10
IUPAC NameN-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide
SMILESCN(C=O)/C(=C\[N+](=O)[O-])NCc1ccc(Cl)nc1.CN/C(=C/[N+](=O)[O-])N(C=O)Cc1ccc(Cl)nc1
InChIInChI=1S/2C10H11ClN4O3/c1-14(7-16)10(6-15(17)18)13-5-8-2-3-9(11)12-4-8;1-12-10(6-15(17)18)14(7-16)5-8-2-3-9(11)13-4-8/h2-4,6-7,13H,5H2,1H3;2-4,6-7,12H,5H2,1H3/b2*10-6-
InChIKeyAIZMZBFBEPUYEI-VRGQSPJESA-N
XLogP1.98
TPSA176.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide with MolForge

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Related Compounds

(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378
N-[(6-bromo-3-pyridinyl)methyl]-N-[(E)-1-(methylamino)-2-nitroethenyl]formamide
CID 18649374
1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;ethanol
CID 175020975
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N-methyl-2-nitro-1-N'-(1,1,2,2,2-pentadeuterioethyl)ethene-1,1-diamine
CID 131709130
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
CID 19913012
3-[(6-chloro-3-pyridinyl)methyl-methylamino]-1-nitroprop-1-ene-2-sulfonic acid
CID 174295631
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;(Z)-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-methylsulfanyl-2-nitroethenamine;ethanol;methanamine
CID 157449755
1-N'-[(4-chlorophenyl)methyl]-1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 59896589
methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate
CID 15477293
1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
CID 135537100
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-1-N'-ethyl-1-N-methyl-2-nitroethene-1,1-diamine;2-dimethoxyphosphorylsulfanyl-N-methylacetamide
CID 87446492

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide?
The IUPAC name of N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide (CID 157130346) is N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide.
What is the SMILES notation for N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide?
The canonical SMILES for N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide is CN(C=O)/C(=C\[N+](=O)[O-])NCc1ccc(Cl)nc1.CN/C(=C/[N+](=O)[O-])N(C=O)Cc1ccc(Cl)nc1.
What is the InChIKey of N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide?
The InChIKey is AIZMZBFBEPUYEI-VRGQSPJESA-N. The full InChI is InChI=1S/2C10H11ClN4O3/c1-14(7-16)10(6-15(17)18)13-5-8-2-3-9(11)12-4-8;1-12-10(6-15(17)18)14(7-16)5-8-2-3-9(11)13-4-8/h2-4,6-7,13H,5H2,1H3;2-4,6-7,12H,5H2,1H3/b2*10-6-.
What are the key properties of N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide?
N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide has a molecular weight of 541.35 g/mol, XLogP of 1.98, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]-N-methylformamide;N-[(6-chloro-3-pyridinyl)methyl]-N-[(Z)-1-(methylamino)-2-nitroethenyl]formamide is sourced from PubChem (CID 157130346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).