2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide

C12H11ClN4O4 — CID 103817210

IUPAC2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide
SMILESCc1nc(CNC(=O)c2cc([N+](=O)[O-])cnc2Cl)oc1C
InChIInChI=1S/C12H11ClN4O4/c1-6-7(2)21-10(16-6)5-15-12(18)9-3-8(17(19)20)4-14-11(9)13/h3-4H,5H2,1-2H3,(H,15,18)
InChIKeyUTMBJIUYBRYOIZ-UHFFFAOYSA-N
MW310.70 g/mol
LogP2.18
Rot. Bonds4

About 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide

2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide (PubChem CID 103817210) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide
PubChem CID103817210
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC Name2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide
SMILESCc1nc(CNC(=O)c2cc([N+](=O)[O-])cnc2Cl)oc1C
InChIInChI=1S/C12H11ClN4O4/c1-6-7(2)21-10(16-6)5-15-12(18)9-3-8(17(19)20)4-14-11(9)13/h3-4H,5H2,1-2H3,(H,15,18)
InChIKeyUTMBJIUYBRYOIZ-UHFFFAOYSA-N
XLogP2.18
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 52.18
H-Bond Donors ≤ 51
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

2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103803661
2-chloro-N-[(3-methylphenyl)methyl]-5-nitropyridine-3-carboxamide
CID 103803534
2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103803639
2-chloro-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 103803211
2-chloro-5-nitro-N-(1,2-oxazol-5-ylmethyl)pyridine-3-carboxamide
CID 114185998
2-chloro-5-nitro-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 103803189
2-chloro-N-[2-(methylamino)-2-oxoethyl]-5-nitropyridine-3-carboxamide
CID 103803521
1-(2-chloro-4-nitrophenyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]urea
CID 87044623
2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide
CID 114046917
2-amino-5-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pyridine-4-carboxamide
CID 106377371
2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide
CID 103803926
2-chloro-N-(3-methylsulfonylpropyl)-5-nitropyridine-3-carboxamide
CID 103803706

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide (CID 103817210) is 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide is Cc1nc(CNC(=O)c2cc([N+](=O)[O-])cnc2Cl)oc1C.
What is the InChIKey of 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide?
The InChIKey is UTMBJIUYBRYOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4/c1-6-7(2)21-10(16-6)5-15-12(18)9-3-8(17(19)20)4-14-11(9)13/h3-4H,5H2,1-2H3,(H,15,18).
What are the key properties of 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide?
2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide has a molecular weight of 310.70 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 103817210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).