2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide

C11H10ClN5O3 — CID 115668438

IUPAC2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide
SMILESO=C(NCCc1ncc[nH]1)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN5O3/c12-10-9(17(19)20)7(1-3-15-10)11(18)16-4-2-8-13-5-6-14-8/h1,3,5-6H,2,4H2,(H,13,14)(H,16,18)
InChIKeyBYSAXETTWJGSFU-UHFFFAOYSA-N
MW295.69 g/mol
LogP1.34
Rot. Bonds5

About 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide

2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide (PubChem CID 115668438) has the molecular formula C11H10ClN5O3 and a molecular weight of 295.69 g/mol. Its IUPAC name is 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide
PubChem CID115668438
Molecular FormulaC11H10ClN5O3
Molecular Weight295.69 g/mol
Exact Mass295.05
IUPAC Name2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide
SMILESO=C(NCCc1ncc[nH]1)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN5O3/c12-10-9(17(19)20)7(1-3-15-10)11(18)16-4-2-8-13-5-6-14-8/h1,3,5-6H,2,4H2,(H,13,14)(H,16,18)
InChIKeyBYSAXETTWJGSFU-UHFFFAOYSA-N
XLogP1.34
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 51.34
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

2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 64868063
N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide
CID 115620304
N-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide
CID 115668378
2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 113429004
2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide
CID 79209646
2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide
CID 113247231
2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide
CID 115700391
2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide
CID 115735377
2-chloro-N-[(1-methylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
CID 113248375
2-chloro-5-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]pyridine-3-carboxamide
CID 114034294
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide
CID 64865933
2-chloro-3-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridine-4-carboxamide
CID 103528773

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide (CID 115668438) is 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide is O=C(NCCc1ncc[nH]1)c1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide?
The InChIKey is BYSAXETTWJGSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O3/c12-10-9(17(19)20)7(1-3-15-10)11(18)16-4-2-8-13-5-6-14-8/h1,3,5-6H,2,4H2,(H,13,14)(H,16,18).
What are the key properties of 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide?
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide has a molecular weight of 295.69 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide is sourced from PubChem (CID 115668438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).