2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline

C14H12Br2N2O2 — CID 105401632

IUPAC2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline
SMILESCc1ccc(CNc2cc([N+](=O)[O-])ccc2Br)cc1Br
InChIInChI=1S/C14H12Br2N2O2/c1-9-2-3-10(6-13(9)16)8-17-14-7-11(18(19)20)4-5-12(14)15/h2-7,17H,8H2,1H3
InChIKeyUOILVTTWQBOWOF-UHFFFAOYSA-N
MW400.07 g/mol
LogP5.04
Rot. Bonds4

About 2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline

2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline (PubChem CID 105401632) has the molecular formula C14H12Br2N2O2 and a molecular weight of 400.07 g/mol. Its IUPAC name is 2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline
PubChem CID105401632
Molecular FormulaC14H12Br2N2O2
Molecular Weight400.07 g/mol
Exact Mass397.93
IUPAC Name2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline
SMILESCc1ccc(CNc2cc([N+](=O)[O-])ccc2Br)cc1Br
InChIInChI=1S/C14H12Br2N2O2/c1-9-2-3-10(6-13(9)16)8-17-14-7-11(18(19)20)4-5-12(14)15/h2-7,17H,8H2,1H3
InChIKeyUOILVTTWQBOWOF-UHFFFAOYSA-N
XLogP5.04
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.07
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-2-methoxy-5-nitroaniline
CID 105401254
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline
CID 105401197
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
2,6-dibromo-4-[(2-methyl-5-nitroanilino)methyl]phenol
CID 107740595
N-[(4-bromo-3-methylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 66474007
2-bromo-N-(1H-indol-6-ylmethyl)-5-nitroaniline
CID 102911634
N-[(3,4-difluorophenyl)methyl]-2-methyl-5-nitroaniline
CID 43425335
2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
2-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroaniline
CID 63645538
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline?
The IUPAC name of 2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline (CID 105401632) is 2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline?
The canonical SMILES for 2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline is Cc1ccc(CNc2cc([N+](=O)[O-])ccc2Br)cc1Br.
What is the InChIKey of 2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline?
The InChIKey is UOILVTTWQBOWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O2/c1-9-2-3-10(6-13(9)16)8-17-14-7-11(18(19)20)4-5-12(14)15/h2-7,17H,8H2,1H3.
What are the key properties of 2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline?
2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline has a molecular weight of 400.07 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline is sourced from PubChem (CID 105401632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).