2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide

C12H14ClN3O4 — CID 115700391

IUPAC2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide
SMILESC=C(C)COCCNC(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O4/c1-8(2)7-20-6-5-15-12(17)9-3-4-14-11(13)10(9)16(18)19/h3-4H,1,5-7H2,2H3,(H,15,17)
InChIKeyHKMJPSJONULTQH-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.97
Rot. Bonds7

About 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide

2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide (PubChem CID 115700391) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide
PubChem CID115700391
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide
SMILESC=C(C)COCCNC(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O4/c1-8(2)7-20-6-5-15-12(17)9-3-4-14-11(13)10(9)16(18)19/h3-4H,1,5-7H2,2H3,(H,15,17)
InChIKeyHKMJPSJONULTQH-UHFFFAOYSA-N
XLogP1.97
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.97
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': 'isolated_alkene', '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-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 113429004
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide
CID 64865933
2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide
CID 79209646
2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide
CID 113247231
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-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
CID 107299490
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide
CID 115668438
1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide
CID 106766441
2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide
CID 115735377
2-chloro-N',N'-dimethyl-3-nitropyridine-4-carbohydrazide
CID 83014753
2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide
CID 113336666

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide (CID 115700391) is 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide is C=C(C)COCCNC(=O)c1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide?
The InChIKey is HKMJPSJONULTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-8(2)7-20-6-5-15-12(17)9-3-4-14-11(13)10(9)16(18)19/h3-4H,1,5-7H2,2H3,(H,15,17).
What are the key properties of 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide?
2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide has a molecular weight of 299.71 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide is sourced from PubChem (CID 115700391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).