4-bromo-2,5-dimethylaniline;formic acid

C9H12BrNO2 — CID 169101784

IUPAC4-bromo-2,5-dimethylaniline;formic acid
SMILESCc1cc(Br)c(C)cc1N.O=CO
InChIInChI=1S/C8H10BrN.CH2O2/c1-5-4-8(10)6(2)3-7(5)9;2-1-3/h3-4H,10H2,1-2H3;1H,(H,2,3)
InChIKeyUFNZLUWICCFMLR-UHFFFAOYSA-N
MW246.10 g/mol
LogP2.35
Rot. Bonds

About 4-bromo-2,5-dimethylaniline;formic acid

4-bromo-2,5-dimethylaniline;formic acid (PubChem CID 169101784) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 4-bromo-2,5-dimethylaniline;formic acid.

Molecular Properties

Compound Name4-bromo-2,5-dimethylaniline;formic acid
PubChem CID169101784
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name4-bromo-2,5-dimethylaniline;formic acid
SMILESCc1cc(Br)c(C)cc1N.O=CO
InChIInChI=1S/C8H10BrN.CH2O2/c1-5-4-8(10)6(2)3-7(5)9;2-1-3/h3-4H,10H2,1-2H3;1H,(H,2,3)
InChIKeyUFNZLUWICCFMLR-UHFFFAOYSA-N
XLogP2.35
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,5-dibromo-4-methylaniline
CID 15752291
4-bromo-5-methylbenzene-1,2-diamine;5-bromo-6-methyl-1H-benzimidazole;formic acid
CID 158989631
4-bromo-2-fluoro-5-methylaniline;ethane
CID 177009828
4-bromo-5-iodo-2-methylaniline
CID 104815623
1-(2-amino-4-bromo-5-methylphenyl)propan-1-one
CID 165442529
2-(2-amino-5-bromo-4-methylphenoxy)propan-2-ol
CID 123350110
(3-amino-5-bromo-2-methylphenyl)-(4-bromo-2,5-dimethylphenyl)methanone
CID 107874173
4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate
CID 165064498
1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691005
4-bromo-2,5-dimethylbenzoic acid;ethane
CID 143667305
4-amino-2,5-dimethylbenzenesulfinic acid
CID 89308116
2-amino-5-bromo-4-fluorobenzaldehyde;methanol
CID 164870207

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dimethylaniline;formic acid?
The IUPAC name of 4-bromo-2,5-dimethylaniline;formic acid (CID 169101784) is 4-bromo-2,5-dimethylaniline;formic acid.
What is the SMILES notation for 4-bromo-2,5-dimethylaniline;formic acid?
The canonical SMILES for 4-bromo-2,5-dimethylaniline;formic acid is Cc1cc(Br)c(C)cc1N.O=CO.
What is the InChIKey of 4-bromo-2,5-dimethylaniline;formic acid?
The InChIKey is UFNZLUWICCFMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN.CH2O2/c1-5-4-8(10)6(2)3-7(5)9;2-1-3/h3-4H,10H2,1-2H3;1H,(H,2,3).
What are the key properties of 4-bromo-2,5-dimethylaniline;formic acid?
4-bromo-2,5-dimethylaniline;formic acid has a molecular weight of 246.10 g/mol, XLogP of 2.35, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dimethylaniline;formic acid is sourced from PubChem (CID 169101784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).