2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid

C13H13ClN2O5 — CID 116681254

IUPAC2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H13ClN2O5/c1-7(13(18)19)8-5-15(6-8)12(17)11-9(14)3-2-4-10(11)16(20)21/h2-4,7-8H,5-6H2,1H3,(H,18,19)
InChIKeyOHMCMXVYKCLVDJ-UHFFFAOYSA-N
MW312.71 g/mol
LogP2.04
Rot. Bonds4

About 2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid

2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid (PubChem CID 116681254) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is 2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid
PubChem CID116681254
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Name2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H13ClN2O5/c1-7(13(18)19)8-5-15(6-8)12(17)11-9(14)3-2-4-10(11)16(20)21/h2-4,7-8H,5-6H2,1H3,(H,18,19)
InChIKeyOHMCMXVYKCLVDJ-UHFFFAOYSA-N
XLogP2.04
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681091
2-[1-(2-methyl-3-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116680816
(3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
CID 103576019
2-[1-(4-chloro-2-nitrobenzoyl)azetidin-3-yl]propanoic acid
CID 116681149
(2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300102
(3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
CID 102962282
(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661
(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81120476
1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one
CID 146654141
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2-chloro-6-nitrophenyl)methanone
CID 63762267
2-[1-(2,6-dimethoxybenzoyl)azetidin-3-yl]propanoic acid
CID 116681214
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 80677438

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid (CID 116681254) is 2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)c2c(Cl)cccc2[N+](=O)[O-])C1.
What is the InChIKey of 2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid?
The InChIKey is OHMCMXVYKCLVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c1-7(13(18)19)8-5-15(6-8)12(17)11-9(14)3-2-4-10(11)16(20)21/h2-4,7-8H,5-6H2,1H3,(H,18,19).
What are the key properties of 2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid?
2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid has a molecular weight of 312.71 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-6-nitrobenzoyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).