ethane;methyl 2-acetamido-4-chloro-5-methylbenzoate

C13H18ClNO3 — CID 166531649

IUPACethane;methyl 2-acetamido-4-chloro-5-methylbenzoate
SMILESCC.COC(=O)c1cc(C)c(Cl)cc1NC(C)=O
InChIInChI=1S/C11H12ClNO3.C2H6/c1-6-4-8(11(15)16-3)10(5-9(6)12)13-7(2)14;1-2/h4-5H,1-3H3,(H,13,14);1-2H3
InChIKeyJZGAQMJGZQERJS-UHFFFAOYSA-N
MW271.74 g/mol
LogP3.42
Rot. Bonds2

About ethane;methyl 2-acetamido-4-chloro-5-methylbenzoate

ethane;methyl 2-acetamido-4-chloro-5-methylbenzoate (PubChem CID 166531649) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is ethane;methyl 2-acetamido-4-chloro-5-methylbenzoate.

Molecular Properties

Compound Nameethane;methyl 2-acetamido-4-chloro-5-methylbenzoate
PubChem CID166531649
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Nameethane;methyl 2-acetamido-4-chloro-5-methylbenzoate
SMILESCC.COC(=O)c1cc(C)c(Cl)cc1NC(C)=O
InChIInChI=1S/C11H12ClNO3.C2H6/c1-6-4-8(11(15)16-3)10(5-9(6)12)13-7(2)14;1-2/h4-5H,1-3H3,(H,13,14);1-2H3
InChIKeyJZGAQMJGZQERJS-UHFFFAOYSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-chloro-2-[(2-methoxyacetyl)amino]-5-methylbenzoate
CID 11000181
methyl 2-acetamido-4-chloro-5-iodobenzoate
CID 10689426
N-(2,5-dichloro-4-methylphenyl)acetamide
CID 112703957
methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-4-chloro-5-methylbenzoate
CID 123750606
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
methyl 4,5-dichloro-2-(methylamino)benzoate
CID 156642662
dimethyl 4-acetamidobenzene-1,3-dicarboxylate
CID 2802943
methyl 2-[(2,4-dichloro-5-methylphenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 3459990
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 2-acetamido-5-acetyl-4-(fluoromethyl)benzoate
CID 70641026
4-chloro-2-[(4-methoxybenzoyl)amino]-5-methylbenzoic acid
CID 46916164
methyl 2,6-dichloro-5-methylpyridine-3-carboxylate
CID 14364375

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-acetamido-4-chloro-5-methylbenzoate?
The IUPAC name of ethane;methyl 2-acetamido-4-chloro-5-methylbenzoate (CID 166531649) is ethane;methyl 2-acetamido-4-chloro-5-methylbenzoate.
What is the SMILES notation for ethane;methyl 2-acetamido-4-chloro-5-methylbenzoate?
The canonical SMILES for ethane;methyl 2-acetamido-4-chloro-5-methylbenzoate is CC.COC(=O)c1cc(C)c(Cl)cc1NC(C)=O.
What is the InChIKey of ethane;methyl 2-acetamido-4-chloro-5-methylbenzoate?
The InChIKey is JZGAQMJGZQERJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3.C2H6/c1-6-4-8(11(15)16-3)10(5-9(6)12)13-7(2)14;1-2/h4-5H,1-3H3,(H,13,14);1-2H3.
What are the key properties of ethane;methyl 2-acetamido-4-chloro-5-methylbenzoate?
ethane;methyl 2-acetamido-4-chloro-5-methylbenzoate has a molecular weight of 271.74 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-acetamido-4-chloro-5-methylbenzoate is sourced from PubChem (CID 166531649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).