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

C13H12BrN3O3 — CID 82857866

IUPAC1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine
SMILESCOc1cc(Nc2ccc([N+](=O)[O-])cc2N)ccc1Br
InChIInChI=1S/C13H12BrN3O3/c1-20-13-6-8(2-4-10(13)14)16-12-5-3-9(17(18)19)7-11(12)15/h2-7,16H,15H2,1H3
InChIKeyMXDHIDXOQNFGOV-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.69
Rot. Bonds4

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

1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine (PubChem CID 82857866) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine
PubChem CID82857866
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine
SMILESCOc1cc(Nc2ccc([N+](=O)[O-])cc2N)ccc1Br
InChIInChI=1S/C13H12BrN3O3/c1-20-13-6-8(2-4-10(13)14)16-12-5-3-9(17(18)19)7-11(12)15/h2-7,16H,15H2,1H3
InChIKeyMXDHIDXOQNFGOV-UHFFFAOYSA-N
XLogP3.69
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline
CID 82860136
1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 82761474
1-N-(2,5-dibromophenyl)-4-nitrobenzene-1,2-diamine
CID 62507466
1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507780
N-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine
CID 133428545
1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone
CID 133342609
4-(2-amino-4-nitroanilino)benzene-1,2-dicarbonitrile
CID 107787174
1-N-[3-(methoxymethyl)phenyl]-4-nitrobenzene-1,2-diamine
CID 62506472
1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62867874
4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile
CID 82858663
N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline
CID 106494681

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine (CID 82857866) is 1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine is COc1cc(Nc2ccc([N+](=O)[O-])cc2N)ccc1Br.
What is the InChIKey of 1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine?
The InChIKey is MXDHIDXOQNFGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-20-13-6-8(2-4-10(13)14)16-12-5-3-9(17(18)19)7-11(12)15/h2-7,16H,15H2,1H3.
What are the key properties of 1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine?
1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine has a molecular weight of 338.16 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 82857866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).