[2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid

C13H17BrN2O3 — CID 69225776

IUPAC[2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid
SMILESCC(C)(C)CNC(=O)c1ccc(Br)c(NC(=O)O)c1
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)7-15-11(17)8-4-5-9(14)10(6-8)16-12(18)19/h4-6,16H,7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyFWRCKOOWIVYZLB-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.31
Rot. Bonds3

About [2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid

[2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid (PubChem CID 69225776) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is [2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid
PubChem CID69225776
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name[2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid
SMILESCC(C)(C)CNC(=O)c1ccc(Br)c(NC(=O)O)c1
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)7-15-11(17)8-4-5-9(14)10(6-8)16-12(18)19/h4-6,16H,7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyFWRCKOOWIVYZLB-UHFFFAOYSA-N
XLogP3.31
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid 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

4-bromo-N-(2,2-dimethylpropyl)-3-(2,2-dimethylpropyliminomethyl)benzamide
CID 68829645
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
3-amino-4-bromo-N-(2-methyl-2-phenylpropyl)benzamide
CID 61139412
4-bromo-N-(2,2-dimethylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 11683132
4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide
CID 114149394
3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813574
4-bromo-3-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]benzoic acid
CID 107812502
3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid
CID 107813469
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001744
4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid
CID 107812441
4-bromo-3-[(2-hydroxy-3-methylbenzoyl)amino]benzoic acid
CID 107812589

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid?
The IUPAC name of [2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid (CID 69225776) is [2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid.
What is the SMILES notation for [2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid?
The canonical SMILES for [2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid is CC(C)(C)CNC(=O)c1ccc(Br)c(NC(=O)O)c1.
What is the InChIKey of [2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid?
The InChIKey is FWRCKOOWIVYZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(2,3)7-15-11(17)8-4-5-9(14)10(6-8)16-12(18)19/h4-6,16H,7H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of [2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid?
[2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid has a molecular weight of 329.19 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid is sourced from PubChem (CID 69225776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).