[5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid

C11H9ClN2O2 — CID 170157015

IUPAC[5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid
SMILESN#CC=Cc1ccc(Cl)cc1CNC(=O)O
InChIInChI=1S/C11H9ClN2O2/c12-10-4-3-8(2-1-5-13)9(6-10)7-14-11(15)16/h1-4,6,14H,7H2,(H,15,16)
InChIKeyOACSRELRFYODBR-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.64
Rot. Bonds3

About [5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid

[5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid (PubChem CID 170157015) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is [5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid
PubChem CID170157015
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name[5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid
SMILESN#CC=Cc1ccc(Cl)cc1CNC(=O)O
InChIInChI=1S/C11H9ClN2O2/c12-10-4-3-8(2-1-5-13)9(6-10)7-14-11(15)16/h1-4,6,14H,7H2,(H,15,16)
InChIKeyOACSRELRFYODBR-UHFFFAOYSA-N
XLogP2.64
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [5-chloro-2-(2-cyanoethenyl)phenyl]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

(4-chloro-2-methylphenyl)methylcarbamic acid
CID 68522575
(5-chloro-1-benzothiophen-3-yl)methylcarbamic acid
CID 23072664
3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile
CID 57187554
3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 169483865
2,3-dichloro-6-[(E)-2-cyanoethenyl]benzoic acid
CID 14870719
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
(E)-3-(4-chloro-2-cyanophenyl)-N-hydroxyprop-2-enamide
CID 24860354
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960
[2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid
CID 89404863
2-[2-(3-acetylsulfanylprop-1-enyl)-5-chlorophenyl]acetic acid
CID 169457725
(2-cyano-4-fluorophenyl)methylcarbamic acid
CID 67439404
3-[4-chloro-2-(hydroxymethyl)phenyl]prop-2-enal
CID 169458967

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid?
The IUPAC name of [5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid (CID 170157015) is [5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid.
What is the SMILES notation for [5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid?
The canonical SMILES for [5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid is N#CC=Cc1ccc(Cl)cc1CNC(=O)O.
What is the InChIKey of [5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid?
The InChIKey is OACSRELRFYODBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c12-10-4-3-8(2-1-5-13)9(6-10)7-14-11(15)16/h1-4,6,14H,7H2,(H,15,16).
What are the key properties of [5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid?
[5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid has a molecular weight of 236.66 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(2-cyanoethenyl)phenyl]methylcarbamic acid is sourced from PubChem (CID 170157015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).