(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine

C8H9ClN4O2 — CID 19913012

IUPAC(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
SMILESN/C(=C\[N+](=O)[O-])NCc1ccc(Cl)nc1
InChIInChI=1S/C8H9ClN4O2/c9-7-2-1-6(3-11-7)4-12-8(10)5-13(14)15/h1-3,5,12H,4,10H2/b8-5+
InChIKeyVMUIRYXUSFKVBI-VMPITWQZSA-N
MW228.64 g/mol
LogP0.86
Rot. Bonds4

About (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine

(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine (PubChem CID 19913012) has the molecular formula C8H9ClN4O2 and a molecular weight of 228.64 g/mol. Its IUPAC name is (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
PubChem CID19913012
Molecular FormulaC8H9ClN4O2
Molecular Weight228.64 g/mol
Exact Mass228.04
IUPAC Name(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
SMILESN/C(=C\[N+](=O)[O-])NCc1ccc(Cl)nc1
InChIInChI=1S/C8H9ClN4O2/c9-7-2-1-6(3-11-7)4-12-8(10)5-13(14)15/h1-3,5,12H,4,10H2/b8-5+
InChIKeyVMUIRYXUSFKVBI-VMPITWQZSA-N
XLogP0.86
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661
methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate
CID 15477293
(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane
CID 142918977
(E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine
CID 87286551
1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
CID 135537100
1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide
CID 172949655
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
2-[(6-chloro-3-pyridinyl)methyl]-1-methyl-1-(2-nitroethenyl)hydrazine
CID 173270055
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049
2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine
CID 173269844
(6-chloro-3-pyridinyl)methylcarbamodithioic acid
CID 11807317

Frequently Asked Questions

What is the IUPAC name of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine (CID 19913012) is (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine is N/C(=C\[N+](=O)[O-])NCc1ccc(Cl)nc1.
What is the InChIKey of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine?
The InChIKey is VMUIRYXUSFKVBI-VMPITWQZSA-N. The full InChI is InChI=1S/C8H9ClN4O2/c9-7-2-1-6(3-11-7)4-12-8(10)5-13(14)15/h1-3,5,12H,4,10H2/b8-5+.
What are the key properties of (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine?
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine has a molecular weight of 228.64 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 19913012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).