methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate

C10H12ClN5O4 — CID 15477293

IUPACmethyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate
SMILESCOC(=O)NN/C(=C/[N+](=O)[O-])NCc1ccc(Cl)nc1
InChIInChI=1S/C10H12ClN5O4/c1-20-10(17)15-14-9(6-16(18)19)13-5-7-2-3-8(11)12-4-7/h2-4,6,13-14H,5H2,1H3,(H,15,17)/b9-6+
InChIKeyXJKYHEALPQSMRM-RMKNXTFCSA-N
MW301.69 g/mol
LogP0.76
Rot. Bonds6

About methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate

methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate (PubChem CID 15477293) has the molecular formula C10H12ClN5O4 and a molecular weight of 301.69 g/mol. Its IUPAC name is methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate
PubChem CID15477293
Molecular FormulaC10H12ClN5O4
Molecular Weight301.69 g/mol
Exact Mass301.06
IUPAC Namemethyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate
SMILESCOC(=O)NN/C(=C/[N+](=O)[O-])NCc1ccc(Cl)nc1
InChIInChI=1S/C10H12ClN5O4/c1-20-10(17)15-14-9(6-16(18)19)13-5-7-2-3-8(11)12-4-7/h2-4,6,13-14H,5H2,1H3,(H,15,17)/b9-6+
InChIKeyXJKYHEALPQSMRM-RMKNXTFCSA-N
XLogP0.76
TPSA118.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
CID 19913012
(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]-3-methoxy-2-nitroguanidine iodide
CID 172949655
(E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine
CID 87286551
(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane
CID 142918977
1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
CID 135537100
1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661
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
N'-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-1-ethylsulfanyl-2-nitroethenyl]-N'-methylethane-1,2-diamine
CID 21274568
2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine
CID 173269844
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate?
The IUPAC name of methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate (CID 15477293) is methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate.
What is the SMILES notation for methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate?
The canonical SMILES for methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate is COC(=O)NN/C(=C/[N+](=O)[O-])NCc1ccc(Cl)nc1.
What is the InChIKey of methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate?
The InChIKey is XJKYHEALPQSMRM-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H12ClN5O4/c1-20-10(17)15-14-9(6-16(18)19)13-5-7-2-3-8(11)12-4-7/h2-4,6,13-14H,5H2,1H3,(H,15,17)/b9-6+.
What are the key properties of methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate?
methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate has a molecular weight of 301.69 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate is sourced from PubChem (CID 15477293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).