2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide

C11H14ClN3O4 — CID 113429004

IUPAC2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
SMILESCC(C)OCCNC(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H14ClN3O4/c1-7(2)19-6-5-14-11(16)8-3-4-13-10(12)9(8)15(17)18/h3-4,7H,5-6H2,1-2H3,(H,14,16)
InChIKeyHBFYIIXKOKQFTI-UHFFFAOYSA-N
MW287.70 g/mol
LogP1.80
Rot. Bonds6

About 2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide

2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide (PubChem CID 113429004) has the molecular formula C11H14ClN3O4 and a molecular weight of 287.70 g/mol. Its IUPAC name is 2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
PubChem CID113429004
Molecular FormulaC11H14ClN3O4
Molecular Weight287.70 g/mol
Exact Mass287.07
IUPAC Name2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
SMILESCC(C)OCCNC(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H14ClN3O4/c1-7(2)19-6-5-14-11(16)8-3-4-13-10(12)9(8)15(17)18/h3-4,7H,5-6H2,1-2H3,(H,14,16)
InChIKeyHBFYIIXKOKQFTI-UHFFFAOYSA-N
XLogP1.80
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide
CID 115700391
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-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide
CID 113336666
2-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridine-4-carboxamide
CID 113242404
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide
CID 64865933
2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 64868063
2-chloro-N-[(1-methylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
CID 113248375
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide
CID 115668438
2-chloro-3-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridine-4-carboxamide
CID 103528773
2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide
CID 115735377
2-chloro-N',N'-dimethyl-3-nitropyridine-4-carbohydrazide
CID 83014753

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide (CID 113429004) is 2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide is CC(C)OCCNC(=O)c1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide?
The InChIKey is HBFYIIXKOKQFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4/c1-7(2)19-6-5-14-11(16)8-3-4-13-10(12)9(8)15(17)18/h3-4,7H,5-6H2,1-2H3,(H,14,16).
What are the key properties of 2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide?
2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide has a molecular weight of 287.70 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide is sourced from PubChem (CID 113429004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).