4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol

C14H13BrN2O4 — CID 104814948

IUPAC4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol
SMILESCc1cc(Br)c(NCc2ccc(O)cc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O4/c1-8-4-11(15)12(6-13(8)17(20)21)16-7-9-2-3-10(18)5-14(9)19/h2-6,16,18-19H,7H2,1H3
InChIKeyFSUJGQGLKIZPBY-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.69
Rot. Bonds4

About 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol

4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol (PubChem CID 104814948) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol
PubChem CID104814948
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol
SMILESCc1cc(Br)c(NCc2ccc(O)cc2O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O4/c1-8-4-11(15)12(6-13(8)17(20)21)16-7-9-2-3-10(18)5-14(9)19/h2-6,16,18-19H,7H2,1H3
InChIKeyFSUJGQGLKIZPBY-UHFFFAOYSA-N
XLogP3.69
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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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
2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104814812
6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol
CID 104815034
4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol
CID 107738011
2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104815004
4-[(5-bromo-4-fluoro-2-methylanilino)methyl]benzene-1,3-diol
CID 103271230
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline
CID 104815107
4-[(2,4-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965064
5-bromo-6-[(2,4-dihydroxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 43741346
4-[(2-fluoro-5-nitroanilino)methyl]benzene-1,3-diol
CID 43719100
2-[(2,5-dimethyl-4-nitroanilino)methyl]-4-fluorophenol
CID 107694590

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol (CID 104814948) is 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol is Cc1cc(Br)c(NCc2ccc(O)cc2O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol?
The InChIKey is FSUJGQGLKIZPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-8-4-11(15)12(6-13(8)17(20)21)16-7-9-2-3-10(18)5-14(9)19/h2-6,16,18-19H,7H2,1H3.
What are the key properties of 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol?
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol has a molecular weight of 353.17 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol is sourced from PubChem (CID 104814948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).