1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride

C13H12ClN3O3 — CID 19791282

IUPAC1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(Nc2ccncc2[N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H11N3O3.ClH/c1-9(17)10-2-4-11(5-3-10)15-12-6-7-14-8-13(12)16(18)19;/h2-8H,1H3,(H,14,15);1H
InChIKeyJWJALNJVSCGHHJ-UHFFFAOYSA-N
MW293.71 g/mol
LogP3.36
Rot. Bonds4

About 1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride

1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride (PubChem CID 19791282) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride
PubChem CID19791282
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride
SMILESCC(=O)c1ccc(Nc2ccncc2[N+](=O)[O-])cc1.Cl
InChIInChI=1S/C13H11N3O3.ClH/c1-9(17)10-2-4-11(5-3-10)15-12-6-7-14-8-13(12)16(18)19;/h2-8H,1H3,(H,14,15);1H
InChIKeyJWJALNJVSCGHHJ-UHFFFAOYSA-N
XLogP3.36
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate
CID 67910376
[4-[(3-nitro-4-pyridinyl)amino]phenyl]methyl acetate
CID 150736325
N-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine
CID 118027362
2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid
CID 63653876
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092
N'-(3-nitro-4-pyridinyl)acetohydrazide
CID 3851780
1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366441
N-(2-methylprop-2-enyl)-3-nitropyridin-4-amine
CID 114617697
1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366553
ethyl 4-[(3-nitro-4-pyridinyl)amino]thiophene-2-carboxylate
CID 155230918
1-[4-(pyrimidin-4-ylamino)phenyl]ethanone
CID 115028223
N-(4-methoxy-2-methylphenyl)-3-nitropyridin-4-amine
CID 90117018

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride (CID 19791282) is 1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride is CC(=O)c1ccc(Nc2ccncc2[N+](=O)[O-])cc1.Cl.
What is the InChIKey of 1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride?
The InChIKey is JWJALNJVSCGHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3.ClH/c1-9(17)10-2-4-11(5-3-10)15-12-6-7-14-8-13(12)16(18)19;/h2-8H,1H3,(H,14,15);1H.
What are the key properties of 1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride?
1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride has a molecular weight of 293.71 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-nitro-4-pyridinyl)amino]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 19791282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).