[3-(methylamino)-3-oxopropyl] 3,4-dichlorobenzoate

C11H11Cl2NO3 — CID 71978777

IUPAC[3-(methylamino)-3-oxopropyl] 3,4-dichlorobenzoate
SMILESCNC(=O)CCOC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO3/c1-14-10(15)4-5-17-11(16)7-2-3-8(12)9(13)6-7/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyBATVPLNAQUYMMG-UHFFFAOYSA-N
MW276.12 g/mol
LogP2.29
Rot. Bonds4

About [3-(methylamino)-3-oxopropyl] 3,4-dichlorobenzoate

[3-(methylamino)-3-oxopropyl] 3,4-dichlorobenzoate (PubChem CID 71978777) has the molecular formula C11H11Cl2NO3 and a molecular weight of 276.12 g/mol. Its IUPAC name is [3-(methylamino)-3-oxopropyl] 3,4-dichlorobenzoate.

Molecular Properties

Compound Name[3-(methylamino)-3-oxopropyl] 3,4-dichlorobenzoate
PubChem CID71978777
Molecular FormulaC11H11Cl2NO3
Molecular Weight276.12 g/mol
Exact Mass275.01
IUPAC Name[3-(methylamino)-3-oxopropyl] 3,4-dichlorobenzoate
SMILESCNC(=O)CCOC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO3/c1-14-10(15)4-5-17-11(16)7-2-3-8(12)9(13)6-7/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyBATVPLNAQUYMMG-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzoic acid, 3,4-dichloro-, ethyl ester
CID 11481387
[2-(Cyclopentylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2428862
US9120771, Khg26773
CID 78094426
(1-Methylpiperidin-4-yl) 3,4-dichlorobenzoate
CID 12437912
2-(3,4-dichlorophenyl)-4-ethenyl-N-propyl-2,5-dihydrofuran-3-carboxamide
CID 57328630
2-(3,4-dichlorophenyl)-4-ethenyl-N-pentyl-2,5-dihydrofuran-3-carboxamide
CID 57328631
2-(3,4-dichlorophenyl)-4-ethenyl-N-(2-methylpropyl)-2,5-dihydrofuran-3-carboxamide
CID 57328632
Propyl 3,4-dichlorobenzoate
CID 221888
[2-(Methylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2491227
2-(Diethylamino)ethyl 3,4-dichlorobenzoate hydrochloride
CID 3027462
(3-Amino-3-oxopropyl) 3-chloro-4-methylbenzoate
CID 71908061
[3-(Dimethylamino)-3-oxopropyl] 3-chlorobenzoate
CID 72023308

Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-3-oxopropyl] 3,4-dichlorobenzoate?
The IUPAC name of [3-(methylamino)-3-oxopropyl] 3,4-dichlorobenzoate (CID 71978777) is [3-(methylamino)-3-oxopropyl] 3,4-dichlorobenzoate.
What is the SMILES notation for [3-(methylamino)-3-oxopropyl] 3,4-dichlorobenzoate?
The canonical SMILES for [3-(methylamino)-3-oxopropyl] 3,4-dichlorobenzoate is CNC(=O)CCOC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [3-(methylamino)-3-oxopropyl] 3,4-dichlorobenzoate?
The InChIKey is BATVPLNAQUYMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO3/c1-14-10(15)4-5-17-11(16)7-2-3-8(12)9(13)6-7/h2-3,6H,4-5H2,1H3,(H,14,15).
What are the key properties of [3-(methylamino)-3-oxopropyl] 3,4-dichlorobenzoate?
[3-(methylamino)-3-oxopropyl] 3,4-dichlorobenzoate has a molecular weight of 276.12 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-3-oxopropyl] 3,4-dichlorobenzoate is sourced from PubChem (CID 71978777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).