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

C14H11Br2ClN2O2 — CID 104814812

IUPAC2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline
SMILESCc1cc(Br)c(NCc2ccc(Cl)cc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11Br2ClN2O2/c1-8-4-12(16)13(6-14(8)19(20)21)18-7-9-2-3-10(17)5-11(9)15/h2-6,18H,7H2,1H3
InChIKeyYVGOTZBLAHMWRY-UHFFFAOYSA-N
MW434.52 g/mol
LogP5.69
Rot. Bonds4

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

2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline (PubChem CID 104814812) has the molecular formula C14H11Br2ClN2O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline
PubChem CID104814812
Molecular FormulaC14H11Br2ClN2O2
Molecular Weight434.52 g/mol
Exact Mass431.89
IUPAC Name2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline
SMILESCc1cc(Br)c(NCc2ccc(Cl)cc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11Br2ClN2O2/c1-8-4-12(16)13(6-14(8)19(20)21)18-7-9-2-3-10(17)5-11(9)15/h2-6,18H,7H2,1H3
InChIKeyYVGOTZBLAHMWRY-UHFFFAOYSA-N
XLogP5.69
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 55.69
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

2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol
CID 104815103
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104815049
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol
CID 104814948
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline
CID 104815107
2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
CID 81280840
2-bromo-4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107349313
N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757456
4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol
CID 103144866
2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104815004
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol
CID 104815034
2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
CID 43742260

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline?
The IUPAC name of 2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline (CID 104814812) is 2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline?
The canonical SMILES for 2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline is Cc1cc(Br)c(NCc2ccc(Cl)cc2Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline?
The InChIKey is YVGOTZBLAHMWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClN2O2/c1-8-4-12(16)13(6-14(8)19(20)21)18-7-9-2-3-10(17)5-11(9)15/h2-6,18H,7H2,1H3.
What are the key properties of 2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline?
2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline has a molecular weight of 434.52 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline is sourced from PubChem (CID 104814812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).