(2-bromo-6-cyanophenyl)-methylcarbamic acid

C9H7BrN2O2 — CID 175738879

IUPAC(2-bromo-6-cyanophenyl)-methylcarbamic acid
SMILESCN(C(=O)O)c1c(Br)cccc1C#N
InChIInChI=1S/C9H7BrN2O2/c1-12(9(13)14)8-6(5-11)3-2-4-7(8)10/h2-4H,1H3,(H,13,14)
InChIKeyVOMSFUDKEYAJOO-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.43
Rot. Bonds1

About (2-bromo-6-cyanophenyl)-methylcarbamic acid

(2-bromo-6-cyanophenyl)-methylcarbamic acid (PubChem CID 175738879) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is (2-bromo-6-cyanophenyl)-methylcarbamic acid.

Molecular Properties

Compound Name(2-bromo-6-cyanophenyl)-methylcarbamic acid
PubChem CID175738879
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name(2-bromo-6-cyanophenyl)-methylcarbamic acid
SMILESCN(C(=O)O)c1c(Br)cccc1C#N
InChIInChI=1S/C9H7BrN2O2/c1-12(9(13)14)8-6(5-11)3-2-4-7(8)10/h2-4H,1H3,(H,13,14)
InChIKeyVOMSFUDKEYAJOO-UHFFFAOYSA-N
XLogP2.43
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2-bromo-6-cyanophenyl)-methylcarbamic 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

methyl 2-bromo-6-cyanobenzoate
CID 91882284
N-(2,6-dibromophenyl)-N-methylcarbamoyl chloride
CID 177181982
N-(2-bromophenyl)-2-cyano-N-methylacetamide
CID 83548486
1-[3-bromo-2-(dimethylamino)phenyl]ethanone
CID 155738000
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
2-(2,6-dicyano-N-propylanilino)acetic acid
CID 122051367
2-bromo-N-(2-cyanophenyl)-N,3-dimethylbenzamide
CID 103857236
3-bromo-2-formylbenzonitrile
CID 119020859
ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate
CID 171316300
2-[(2-cyanophenyl)-methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114391197
N-(2-bromophenyl)-6-cyano-N-methylpyridine-2-carboxamide
CID 115116492
acetic acid;2,3-dichlorobenzonitrile
CID 175302579

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-cyanophenyl)-methylcarbamic acid?
The IUPAC name of (2-bromo-6-cyanophenyl)-methylcarbamic acid (CID 175738879) is (2-bromo-6-cyanophenyl)-methylcarbamic acid.
What is the SMILES notation for (2-bromo-6-cyanophenyl)-methylcarbamic acid?
The canonical SMILES for (2-bromo-6-cyanophenyl)-methylcarbamic acid is CN(C(=O)O)c1c(Br)cccc1C#N.
What is the InChIKey of (2-bromo-6-cyanophenyl)-methylcarbamic acid?
The InChIKey is VOMSFUDKEYAJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-12(9(13)14)8-6(5-11)3-2-4-7(8)10/h2-4H,1H3,(H,13,14).
What are the key properties of (2-bromo-6-cyanophenyl)-methylcarbamic acid?
(2-bromo-6-cyanophenyl)-methylcarbamic acid has a molecular weight of 255.07 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-cyanophenyl)-methylcarbamic acid is sourced from PubChem (CID 175738879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).