methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate

C11H13ClN2O3 — CID 166415130

IUPACmethyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(=O)CCl)c1C
InChIInChI=1S/C11H13ClN2O3/c1-7-8(13-10(15)6-12)4-3-5-9(7)14-11(16)17-2/h3-5H,6H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyXXSQKDVZMXAGMC-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.35
Rot. Bonds3

About methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate

methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate (PubChem CID 166415130) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate
PubChem CID166415130
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Namemethyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate
SMILESCOC(=O)Nc1cccc(NC(=O)CCl)c1C
InChIInChI=1S/C11H13ClN2O3/c1-7-8(13-10(15)6-12)4-3-5-9(7)14-11(16)17-2/h3-5H,6H2,1-2H3,(H,13,15)(H,14,16)
InChIKeyXXSQKDVZMXAGMC-UHFFFAOYSA-N
XLogP2.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chloroacetyl)amino]-2-methylbenzamide
CID 43698457
2-chloro-N-(2-methyl-3-propan-2-ylphenyl)acetamide
CID 166429832
3-(methoxycarbonylamino)-2-methylbenzoic acid
CID 62947415
methyl 3-(2,3-dimethylanilino)-3-oxopropanoate
CID 14278404
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
N-carbamoyl-3-[(2-chloroacetyl)amino]-2-methylbenzamide
CID 24878934
methyl N-[5-(methoxycarbonylamino)naphthalen-1-yl]carbamate
CID 4594667
methyl N-(2-methyl-3-prop-1-en-2-ylphenyl)carbamate
CID 23402332
methyl 3-(3-chloropropanoylamino)-2-methylbenzoate
CID 43699221
2-chloro-N-(2,3-diethylphenyl)acetamide
CID 21117145
tert-butyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 23200830
2-chloro-N-[(3-chloro-2-methylphenyl)carbamoyl]acetamide
CID 43146029

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate?
The IUPAC name of methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate (CID 166415130) is methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate.
What is the SMILES notation for methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate?
The canonical SMILES for methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate is COC(=O)Nc1cccc(NC(=O)CCl)c1C.
What is the InChIKey of methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate?
The InChIKey is XXSQKDVZMXAGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-7-8(13-10(15)6-12)4-3-5-9(7)14-11(16)17-2/h3-5H,6H2,1-2H3,(H,13,15)(H,14,16).
What are the key properties of methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate?
methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate has a molecular weight of 256.69 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[(2-chloroacetyl)amino]-2-methylphenyl]carbamate is sourced from PubChem (CID 166415130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).