methyl 3-amino-4-(3-chloropropanoyl)benzoate

C11H12ClNO3 — CID 134648540

IUPACmethyl 3-amino-4-(3-chloropropanoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)CCCl)c(N)c1
InChIInChI=1S/C11H12ClNO3/c1-16-11(15)7-2-3-8(9(13)6-7)10(14)4-5-12/h2-3,6H,4-5,13H2,1H3
InChIKeyXTMHWXFFTMAXDY-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.87
Rot. Bonds4

About methyl 3-amino-4-(3-chloropropanoyl)benzoate

methyl 3-amino-4-(3-chloropropanoyl)benzoate (PubChem CID 134648540) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is methyl 3-amino-4-(3-chloropropanoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(3-chloropropanoyl)benzoate
PubChem CID134648540
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Namemethyl 3-amino-4-(3-chloropropanoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)CCCl)c(N)c1
InChIInChI=1S/C11H12ClNO3/c1-16-11(15)7-2-3-8(9(13)6-7)10(14)4-5-12/h2-3,6H,4-5,13H2,1H3
InChIKeyXTMHWXFFTMAXDY-UHFFFAOYSA-N
XLogP1.87
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-(3-aminopropanoyl)benzoate
CID 129264159
methyl 3-amino-4-(3-bromopropanoyl)benzoate
CID 134648523
methyl 4-(3-chloropropanoyl)-3-methylbenzoate
CID 134613629
methyl 2-amino-5-(3-chloropropanoyl)benzoate
CID 134649714
methyl 4-(3-chloropropanoyl)-2-methylbenzoate
CID 134613630
methyl 3-amino-4-[(2Z,4E)-4,6-dichlorohexa-2,4-dien-3-yl]benzoate
CID 143743861
methyl 2-amino-4-propanoylbenzoate
CID 134648502
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 3-amino-4-(4-chloro-2-methylbutan-2-yl)sulfanylbenzoate
CID 67242880
methyl 5-(3-chloropropanoyl)-2-cyanobenzoate
CID 134649390
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(3-chloropropanoyl)benzoate?
The IUPAC name of methyl 3-amino-4-(3-chloropropanoyl)benzoate (CID 134648540) is methyl 3-amino-4-(3-chloropropanoyl)benzoate.
What is the SMILES notation for methyl 3-amino-4-(3-chloropropanoyl)benzoate?
The canonical SMILES for methyl 3-amino-4-(3-chloropropanoyl)benzoate is COC(=O)c1ccc(C(=O)CCCl)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(3-chloropropanoyl)benzoate?
The InChIKey is XTMHWXFFTMAXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-16-11(15)7-2-3-8(9(13)6-7)10(14)4-5-12/h2-3,6H,4-5,13H2,1H3.
What are the key properties of methyl 3-amino-4-(3-chloropropanoyl)benzoate?
methyl 3-amino-4-(3-chloropropanoyl)benzoate has a molecular weight of 241.67 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(3-chloropropanoyl)benzoate is sourced from PubChem (CID 134648540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).