methyl 3-(3-chloropropanoylamino)-2-methylbenzoate

C12H14ClNO3 — CID 43699221

IUPACmethyl 3-(3-chloropropanoylamino)-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCCl)c1C
InChIInChI=1S/C12H14ClNO3/c1-8-9(12(16)17-2)4-3-5-10(8)14-11(15)6-7-13/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeyTWUYTGLDTHFLOD-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.35
Rot. Bonds4

About methyl 3-(3-chloropropanoylamino)-2-methylbenzoate

methyl 3-(3-chloropropanoylamino)-2-methylbenzoate (PubChem CID 43699221) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is methyl 3-(3-chloropropanoylamino)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(3-chloropropanoylamino)-2-methylbenzoate
PubChem CID43699221
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Namemethyl 3-(3-chloropropanoylamino)-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCCl)c1C
InChIInChI=1S/C12H14ClNO3/c1-8-9(12(16)17-2)4-3-5-10(8)14-11(15)6-7-13/h3-5H,6-7H2,1-2H3,(H,14,15)
InChIKeyTWUYTGLDTHFLOD-UHFFFAOYSA-N
XLogP2.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate
CID 54924912
5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate
CID 2233814
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584
methyl 3-(2-chloropropanoylamino)-2-methylbenzoate
CID 43699222
methyl 3-[3-(ethylamino)butanoylamino]-2-methylbenzoate
CID 62838643
methyl 3-[[2-(2,4-dimethylphenyl)acetyl]amino]-2-methylbenzoate
CID 100717665
methyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-methylbenzoate
CID 9349582
methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate
CID 1301700
methyl 3-[(2-chloroacetyl)amino]-2-hydroxybenzoate
CID 50989106
methyl 3-[(4-chlorobenzoyl)amino]-2-methylbenzoate
CID 956522
methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate
CID 34075251

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chloropropanoylamino)-2-methylbenzoate?
The IUPAC name of methyl 3-(3-chloropropanoylamino)-2-methylbenzoate (CID 43699221) is methyl 3-(3-chloropropanoylamino)-2-methylbenzoate.
What is the SMILES notation for methyl 3-(3-chloropropanoylamino)-2-methylbenzoate?
The canonical SMILES for methyl 3-(3-chloropropanoylamino)-2-methylbenzoate is COC(=O)c1cccc(NC(=O)CCCl)c1C.
What is the InChIKey of methyl 3-(3-chloropropanoylamino)-2-methylbenzoate?
The InChIKey is TWUYTGLDTHFLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8-9(12(16)17-2)4-3-5-10(8)14-11(15)6-7-13/h3-5H,6-7H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-(3-chloropropanoylamino)-2-methylbenzoate?
methyl 3-(3-chloropropanoylamino)-2-methylbenzoate has a molecular weight of 255.70 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chloropropanoylamino)-2-methylbenzoate is sourced from PubChem (CID 43699221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).