4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline

C9H10BrN3O2 — CID 53443200

IUPAC4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline
SMILESCC(C)=NNc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrN3O2/c1-6(2)11-12-8-4-3-7(10)5-9(8)13(14)15/h3-5,12H,1-2H3
InChIKeyLBRHMGVPPBACFY-UHFFFAOYSA-N
MW272.10 g/mol
LogP3.16
Rot. Bonds3

About 4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline

4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline (PubChem CID 53443200) has the molecular formula C9H10BrN3O2 and a molecular weight of 272.10 g/mol. Its IUPAC name is 4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline.

Molecular Properties

Compound Name4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline
PubChem CID53443200
Molecular FormulaC9H10BrN3O2
Molecular Weight272.10 g/mol
Exact Mass271.00
IUPAC Name4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline
SMILESCC(C)=NNc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrN3O2/c1-6(2)11-12-8-4-3-7(10)5-9(8)13(14)15/h3-5,12H,1-2H3
InChIKeyLBRHMGVPPBACFY-UHFFFAOYSA-N
XLogP3.16
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

ethyl 3-[(4-bromo-2-nitrophenyl)hydrazinylidene]-3-ethoxypropanoate
CID 27276407
N-(4-bromo-2-nitrophenyl)-3-oxobutanamide
CID 4136951
(4-bromo-2-nitrophenyl)urea
CID 54074030
3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 103952450
5-bromo-N-(4-bromo-2-nitrophenyl)-2-methylaniline
CID 63464457
4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
CID 63462677
(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
2-amino-N-(4-bromo-2-nitrophenyl)propanamide
CID 43711578
3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol
CID 113251660
[2-(4-bromo-2-nitroanilino)-2-oxoethyl]-dimethylazanium
CID 7479180
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline?
The IUPAC name of 4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline (CID 53443200) is 4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline.
What is the SMILES notation for 4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline?
The canonical SMILES for 4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline is CC(C)=NNc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline?
The InChIKey is LBRHMGVPPBACFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O2/c1-6(2)11-12-8-4-3-7(10)5-9(8)13(14)15/h3-5,12H,1-2H3.
What are the key properties of 4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline?
4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline has a molecular weight of 272.10 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-N-(propan-2-ylideneamino)aniline is sourced from PubChem (CID 53443200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).