(3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate

C11H12ClNO3 — CID 71908061

IUPAC(3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCCC(N)=O)cc1Cl
InChIInChI=1S/C11H12ClNO3/c1-7-2-3-8(6-9(7)12)11(15)16-5-4-10(13)14/h2-3,6H,4-5H2,1H3,(H2,13,14)
InChIKeyMUVCHWJQMKXQBI-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.68
Rot. Bonds4

About (3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate

(3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate (PubChem CID 71908061) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is (3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate
PubChem CID71908061
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name(3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCCC(N)=O)cc1Cl
InChIInChI=1S/C11H12ClNO3/c1-7-2-3-8(6-9(7)12)11(15)16-5-4-10(13)14/h2-3,6H,4-5H2,1H3,(H2,13,14)
InChIKeyMUVCHWJQMKXQBI-UHFFFAOYSA-N
XLogP1.68
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate
CID 58004892
3-chloro-4-methylbenzamide;ethane
CID 162191867
3-amino-1-(3-chloro-4-methylphenyl)propan-1-one
CID 107561222
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
ethyl 2-(3-chloro-4-methylphenyl)-2-oxoacetate
CID 24722247
ethyl 4-[5-(3-chloro-4-methylphenyl)-5-oxopentoxy]benzoate
CID 513084
[3-(methylamino)-3-oxopropyl] 4-amino-3-chlorobenzoate
CID 82786855
[2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate
CID 146005834
(1-methylimidazol-2-yl)methyl 3-chloro-4-methylbenzoate
CID 71912654
(3-ethyl-1H-1,2,4-triazol-5-yl)methyl 3-chloro-4-methylbenzoate
CID 75456212
3-(3-chloro-4-hydroxybenzoyl)oxypropyl 3-chloro-4-hydroxybenzoate
CID 139915014
4-oxopentyl 3,4-dimethylbenzoate
CID 78846494

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate?
The IUPAC name of (3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate (CID 71908061) is (3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate.
What is the SMILES notation for (3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate?
The canonical SMILES for (3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate is Cc1ccc(C(=O)OCCC(N)=O)cc1Cl.
What is the InChIKey of (3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate?
The InChIKey is MUVCHWJQMKXQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-7-2-3-8(6-9(7)12)11(15)16-5-4-10(13)14/h2-3,6H,4-5H2,1H3,(H2,13,14).
What are the key properties of (3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate?
(3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate has a molecular weight of 241.67 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl) 3-chloro-4-methylbenzoate is sourced from PubChem (CID 71908061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).