(4-isocyano-3-methylphenyl)-methylcarbamic acid

C10H10N2O2 — CID 88837202

IUPAC(4-isocyano-3-methylphenyl)-methylcarbamic acid
SMILES[C-]#[N+]c1ccc(N(C)C(=O)O)cc1C
InChIInChI=1S/C10H10N2O2/c1-7-6-8(12(3)10(13)14)4-5-9(7)11-2/h4-6H,1,3H3,(H,13,14)
InChIKeyZRIOOTZULRUVCY-UHFFFAOYSA-N
MW190.20 g/mol
LogP2.66
Rot. Bonds1

About (4-isocyano-3-methylphenyl)-methylcarbamic acid

(4-isocyano-3-methylphenyl)-methylcarbamic acid (PubChem CID 88837202) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is (4-isocyano-3-methylphenyl)-methylcarbamic acid.

Molecular Properties

Compound Name(4-isocyano-3-methylphenyl)-methylcarbamic acid
PubChem CID88837202
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name(4-isocyano-3-methylphenyl)-methylcarbamic acid
SMILES[C-]#[N+]c1ccc(N(C)C(=O)O)cc1C
InChIInChI=1S/C10H10N2O2/c1-7-6-8(12(3)10(13)14)4-5-9(7)11-2/h4-6H,1,3H3,(H,13,14)
InChIKeyZRIOOTZULRUVCY-UHFFFAOYSA-N
XLogP2.66
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (4-isocyano-3-methylphenyl)-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-(3,4,5-trimethylphenyl)carbamic acid
CID 57310686
4-isocyano-3-methylbenzoyl chloride
CID 59020787
1-[(3,4-dimethylphenyl)-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115181847
(3-hydroxyphenyl)-methylcarbamic acid
CID 20544632
3-amino-N-(3,4-dimethylphenyl)-N,2-dimethylpropanamide
CID 83535959
N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide
CID 115176241
methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate
CID 115142233
methyl-(4-propylphenyl)carbamic acid
CID 115170704
4-(dimethylamino)-2-methylbenzenediazonium;zinc;chloride
CID 88518290
[3-chloro-4-(chloromethyl)phenyl]-methylcarbamic acid
CID 69079000
N-(3,4-dimethylphenyl)-N,3-dimethylbutanamide
CID 123550338
(4-methoxyphenyl)-methylcarbamic acid
CID 22047987

Frequently Asked Questions

What is the IUPAC name of (4-isocyano-3-methylphenyl)-methylcarbamic acid?
The IUPAC name of (4-isocyano-3-methylphenyl)-methylcarbamic acid (CID 88837202) is (4-isocyano-3-methylphenyl)-methylcarbamic acid.
What is the SMILES notation for (4-isocyano-3-methylphenyl)-methylcarbamic acid?
The canonical SMILES for (4-isocyano-3-methylphenyl)-methylcarbamic acid is [C-]#[N+]c1ccc(N(C)C(=O)O)cc1C.
What is the InChIKey of (4-isocyano-3-methylphenyl)-methylcarbamic acid?
The InChIKey is ZRIOOTZULRUVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-7-6-8(12(3)10(13)14)4-5-9(7)11-2/h4-6H,1,3H3,(H,13,14).
What are the key properties of (4-isocyano-3-methylphenyl)-methylcarbamic acid?
(4-isocyano-3-methylphenyl)-methylcarbamic acid has a molecular weight of 190.20 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyano-3-methylphenyl)-methylcarbamic acid is sourced from PubChem (CID 88837202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).