2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol

C14H12BrClN2O3 — CID 104815103

IUPAC2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol
SMILESCc1cc(Br)c(NCc2cc(Cl)ccc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrClN2O3/c1-8-4-11(15)12(6-13(8)18(20)21)17-7-9-5-10(16)2-3-14(9)19/h2-6,17,19H,7H2,1H3
InChIKeyFODHMFRWQXPGIF-UHFFFAOYSA-N
MW371.62 g/mol
LogP4.64
Rot. Bonds4

About 2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol

2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol (PubChem CID 104815103) has the molecular formula C14H12BrClN2O3 and a molecular weight of 371.62 g/mol. Its IUPAC name is 2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol
PubChem CID104815103
Molecular FormulaC14H12BrClN2O3
Molecular Weight371.62 g/mol
Exact Mass369.97
IUPAC Name2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol
SMILESCc1cc(Br)c(NCc2cc(Cl)ccc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrClN2O3/c1-8-4-11(15)12(6-13(8)18(20)21)17-7-9-5-10(16)2-3-14(9)19/h2-6,17,19H,7H2,1H3
InChIKeyFODHMFRWQXPGIF-UHFFFAOYSA-N
XLogP4.64
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104814812
4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol
CID 103144866
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol
CID 104814948
4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol
CID 107738011
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
4-bromo-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 107737706
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104815049
2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
CID 81280840
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline
CID 104815107
4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol
CID 103411754
2-[(2,5-dimethyl-4-nitroanilino)methyl]-4-fluorophenol
CID 107694590
2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol
CID 43729647

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol?
The IUPAC name of 2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol (CID 104815103) is 2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol.
What is the SMILES notation for 2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol?
The canonical SMILES for 2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol is Cc1cc(Br)c(NCc2cc(Cl)ccc2O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol?
The InChIKey is FODHMFRWQXPGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O3/c1-8-4-11(15)12(6-13(8)18(20)21)17-7-9-5-10(16)2-3-14(9)19/h2-6,17,19H,7H2,1H3.
What are the key properties of 2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol?
2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol has a molecular weight of 371.62 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol is sourced from PubChem (CID 104815103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).