methyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate

C12H14ClN3O5 — CID 103803627

IUPACmethyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C12H14ClN3O5/c1-15(5-3-4-10(17)21-2)12(18)9-6-8(16(19)20)7-14-11(9)13/h6-7H,3-5H2,1-2H3
InChIKeyPAXLZRWZIISTAZ-UHFFFAOYSA-N
MW315.71 g/mol
LogP1.67
Rot. Bonds6

About methyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate

methyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate (PubChem CID 103803627) has the molecular formula C12H14ClN3O5 and a molecular weight of 315.71 g/mol. Its IUPAC name is methyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate
PubChem CID103803627
Molecular FormulaC12H14ClN3O5
Molecular Weight315.71 g/mol
Exact Mass315.06
IUPAC Namemethyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C12H14ClN3O5/c1-15(5-3-4-10(17)21-2)12(18)9-6-8(16(19)20)7-14-11(9)13/h6-7H,3-5H2,1-2H3
InChIKeyPAXLZRWZIISTAZ-UHFFFAOYSA-N
XLogP1.67
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 2-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]acetate
CID 114046355
N-butyl-2-chloro-N-methyl-5-nitropyridine-3-carboxamide
CID 103803326
methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate
CID 78994174
methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 54943132
2-chloro-N-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 103803623
2-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103803106
methyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate
CID 66484508
2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide
CID 114046917
2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide
CID 103803706
2-chloro-5-nitropyridine-3-carboxylic acid;ethane
CID 142859548
2-chloro-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 103803211
methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
CID 103777319

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate (CID 103803627) is methyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of methyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate?
The InChIKey is PAXLZRWZIISTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O5/c1-15(5-3-4-10(17)21-2)12(18)9-6-8(16(19)20)7-14-11(9)13/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate?
methyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate has a molecular weight of 315.71 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-chloro-5-nitropyridine-3-carbonyl)-methylamino]butanoate is sourced from PubChem (CID 103803627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).