(4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate

C11H11ClN2O2 — CID 116819895

IUPAC(4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate
SMILESCc1cc(OC(=O)NCCC#N)ccc1Cl
InChIInChI=1S/C11H11ClN2O2/c1-8-7-9(3-4-10(8)12)16-11(15)14-6-2-5-13/h3-4,7H,2,6H2,1H3,(H,14,15)
InChIKeyMMNOJSLYBFDPHI-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.65
Rot. Bonds3

About (4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate

(4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate (PubChem CID 116819895) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate
PubChem CID116819895
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name(4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate
SMILESCc1cc(OC(=O)NCCC#N)ccc1Cl
InChIInChI=1S/C11H11ClN2O2/c1-8-7-9(3-4-10(8)12)16-11(15)14-6-2-5-13/h3-4,7H,2,6H2,1H3,(H,14,15)
InChIKeyMMNOJSLYBFDPHI-UHFFFAOYSA-N
XLogP2.65
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl) N-(cyanomethyl)carbamate
CID 116819787
(2-methylphenyl) N-(2-cyanoethyl)carbamate
CID 116819846
(3,4-dichlorophenyl) N-(3-hydroxypropyl)carbamate
CID 116819713
(4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate
CID 22748915
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
(3,4-dimethylphenyl) N-(3-hydroxypropyl)carbamate
CID 116819687
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
(4-chloro-3-methylphenyl) N-pyridin-1-ium-1-ylcarbamate chloride
CID 22748914
phenyl N-(3-cyanopropyl)carbamate
CID 55209795
4-(4-chloro-3-methylphenyl)-4-oxobutanenitrile
CID 93213479
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
2-(4-chloro-3-methylphenoxy)-N-[8-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]octyl]acetamide
CID 17233325

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate?
The IUPAC name of (4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate (CID 116819895) is (4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate.
What is the SMILES notation for (4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate?
The canonical SMILES for (4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate is Cc1cc(OC(=O)NCCC#N)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate?
The InChIKey is MMNOJSLYBFDPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-8-7-9(3-4-10(8)12)16-11(15)14-6-2-5-13/h3-4,7H,2,6H2,1H3,(H,14,15).
What are the key properties of (4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate?
(4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate has a molecular weight of 238.67 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) N-(2-cyanoethyl)carbamate is sourced from PubChem (CID 116819895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).