1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine

C12H8BrCl2N3O2 — CID 107794769

IUPAC1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine
SMILESNc1cc(Nc2ccc(Br)c(Cl)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H8BrCl2N3O2/c13-7-2-3-9(12(15)11(7)14)17-6-1-4-10(18(19)20)8(16)5-6/h1-5,17H,16H2
InChIKeyJHUUUJGAHJHXCW-UHFFFAOYSA-N
MW377.03 g/mol
LogP4.99
Rot. Bonds3

About 1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine

1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine (PubChem CID 107794769) has the molecular formula C12H8BrCl2N3O2 and a molecular weight of 377.03 g/mol. Its IUPAC name is 1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine
PubChem CID107794769
Molecular FormulaC12H8BrCl2N3O2
Molecular Weight377.03 g/mol
Exact Mass374.92
IUPAC Name1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine
SMILESNc1cc(Nc2ccc(Br)c(Cl)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H8BrCl2N3O2/c13-7-2-3-9(12(15)11(7)14)17-6-1-4-10(18(19)20)8(16)5-6/h1-5,17H,16H2
InChIKeyJHUUUJGAHJHXCW-UHFFFAOYSA-N
XLogP4.99
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.03
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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

3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile
CID 106751796
methyl 2-amino-5-(4-bromo-2,3-dichloroanilino)benzoate
CID 107792948
4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
CID 106751342
1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine
CID 106751307
1-N-naphthalen-2-yl-4-nitrobenzene-1,3-diamine
CID 106751534
4-N-(4-bromo-2,3-dichlorophenyl)-2-propan-2-yloxybenzene-1,4-diamine
CID 107787009
4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile
CID 107790842
4-bromo-2,3-dichloro-N-(3-hydrazinyl-2-nitrophenyl)aniline
CID 107795411
1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749067
4-N-(5-chloro-2-nitrophenyl)benzene-1,4-diamine
CID 21327747
4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 107789015
5-bromo-2-nitroaniline;methane
CID 139511978

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine (CID 107794769) is 1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine is Nc1cc(Nc2ccc(Br)c(Cl)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine?
The InChIKey is JHUUUJGAHJHXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl2N3O2/c13-7-2-3-9(12(15)11(7)14)17-6-1-4-10(18(19)20)8(16)5-6/h1-5,17H,16H2.
What are the key properties of 1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine?
1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine has a molecular weight of 377.03 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 107794769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).