2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone

C13H10BrN3O3 — CID 118366402

IUPAC2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone
SMILESO=C(CBr)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10BrN3O3/c14-8-12(18)9-3-5-10(6-4-9)16-13-11(17(19)20)2-1-7-15-13/h1-7H,8H2,(H,15,16)
InChIKeyZBQZZWVKDLJIEA-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.31
Rot. Bonds5

About 2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone

2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone (PubChem CID 118366402) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is 2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone
PubChem CID118366402
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC Name2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone
SMILESO=C(CBr)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10BrN3O3/c14-8-12(18)9-3-5-10(6-4-9)16-13-11(17(19)20)2-1-7-15-13/h1-7H,8H2,(H,15,16)
InChIKeyZBQZZWVKDLJIEA-UHFFFAOYSA-N
XLogP3.31
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[[4-[(3-nitro-2-pyridinyl)amino]benzoyl]amino]acetic acid
CID 28854164
ethyl 2-(4-aminophenyl)-2-oxoacetate;ethyl 2-[4-[(3-nitro-2-pyridinyl)amino]phenyl]-2-oxoacetate
CID 160882422
[3-[(3-nitro-2-pyridinyl)amino]phenyl]-phenylmethanone
CID 22724326
N-[4-(ethoxymethyl)phenyl]-3-nitropyridin-2-amine
CID 133327275
3-nitro-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 178120441
(4-methoxyphenyl)-[3-[(3-nitro-2-pyridinyl)amino]phenyl]methanone
CID 22724521
methyl 2-[2-methyl-4-[(3-nitro-2-pyridinyl)amino]phenyl]acetate
CID 67021570
1-(3-nitro-2-pyridinyl)-3-phenylurea
CID 134095340
N,N-dimethyl-3-[4-[4-[(3-nitro-2-pyridinyl)amino]phenoxy]phenyl]propanamide
CID 69163328
(3-nitro-2-pyridinyl)hydrazine
CID 3578935
N-methyl-3-nitropyridin-2-amine
CID 556349
but-2-ene;ethane;N-(3-methylphenyl)-3-nitropyridin-2-amine;3-nitro-N-phenylpyridin-2-amine;prop-1-ene
CID 162194735

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone (CID 118366402) is 2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone is O=C(CBr)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone?
The InChIKey is ZBQZZWVKDLJIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c14-8-12(18)9-3-5-10(6-4-9)16-13-11(17(19)20)2-1-7-15-13/h1-7H,8H2,(H,15,16).
What are the key properties of 2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone?
2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone has a molecular weight of 336.15 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-[(3-nitro-2-pyridinyl)amino]phenyl]ethanone is sourced from PubChem (CID 118366402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).