4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde

C14H11BrN2O3 — CID 83104093

IUPAC4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(NCc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11BrN2O3/c15-12-4-1-10(2-5-12)8-16-13-6-3-11(9-18)7-14(13)17(19)20/h1-7,9,16H,8H2
InChIKeyRLNMNZDVQMXBFF-UHFFFAOYSA-N
MW335.16 g/mol
LogP3.78
Rot. Bonds5

About 4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde

4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde (PubChem CID 83104093) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde
PubChem CID83104093
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(NCc2ccc(Br)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11BrN2O3/c15-12-4-1-10(2-5-12)8-16-13-6-3-11(9-18)7-14(13)17(19)20/h1-7,9,16H,8H2
InChIKeyRLNMNZDVQMXBFF-UHFFFAOYSA-N
XLogP3.78
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998
4-[(2-hydroxyphenyl)methylamino]-3-nitrobenzaldehyde
CID 114332727
4-[(1-methylpyrazol-4-yl)methylamino]-3-nitrobenzaldehyde
CID 83104968
4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
CID 78906904
4-[(2-fluorophenyl)methylamino]-3-nitrobenzaldehyde
CID 9112520
N-[(4-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376062
N-[(4-bromophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 43686252
4-[(3-ethylthiophen-2-yl)methylamino]-3-nitrobenzaldehyde
CID 83107820
4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
CID 78906942
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde (CID 83104093) is 4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde is O=Cc1ccc(NCc2ccc(Br)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde?
The InChIKey is RLNMNZDVQMXBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c15-12-4-1-10(2-5-12)8-16-13-6-3-11(9-18)7-14(13)17(19)20/h1-7,9,16H,8H2.
What are the key properties of 4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde?
4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde has a molecular weight of 335.16 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylamino]-3-nitrobenzaldehyde is sourced from PubChem (CID 83104093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).