2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide

C12H12ClN5O3 — CID 103733520

IUPAC2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide
SMILESCN(Cc1nccn1C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN5O3/c1-16-4-3-14-11(16)7-17(2)12(19)8-5-10(13)15-6-9(8)18(20)21/h3-6H,7H2,1-2H3
InChIKeyZLRXRUXGIGXETH-UHFFFAOYSA-N
MW309.71 g/mol
LogP1.65
Rot. Bonds4

About 2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide

2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide (PubChem CID 103733520) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide
PubChem CID103733520
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC Name2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide
SMILESCN(Cc1nccn1C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN5O3/c1-16-4-3-14-11(16)7-17(2)12(19)8-5-10(13)15-6-9(8)18(20)21/h3-6H,7H2,1-2H3
InChIKeyZLRXRUXGIGXETH-UHFFFAOYSA-N
XLogP1.65
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 51.65
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

4-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 60666102
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
CID 103747642
2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide
CID 102737716
5-amino-2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 61116431
2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 103771796
3-bromo-2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 103979664
2-hydroxy-N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 60717766
2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103734127
2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 103730747
N-methyl-4-(methylamino)-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 81241836
2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide
CID 114089805
2-fluoro-N,5-dimethyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 62514005

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide (CID 103733520) is 2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide is CN(Cc1nccn1C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide?
The InChIKey is ZLRXRUXGIGXETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c1-16-4-3-14-11(16)7-17(2)12(19)8-5-10(13)15-6-9(8)18(20)21/h3-6H,7H2,1-2H3.
What are the key properties of 2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide?
2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide has a molecular weight of 309.71 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 103733520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).