2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide

C12H12ClN3O3 — CID 116675559

IUPAC2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide
SMILESCC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)=C1CNC1
InChIInChI=1S/C12H12ClN3O3/c1-7(8-5-14-6-8)12(17)15-11-4-9(16(18)19)2-3-10(11)13/h2-4,14H,5-6H2,1H3,(H,15,17)
InChIKeyJOIGJCAETVHNDH-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.11
Rot. Bonds3

About 2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide

2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide (PubChem CID 116675559) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide
PubChem CID116675559
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide
SMILESCC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)=C1CNC1
InChIInChI=1S/C12H12ClN3O3/c1-7(8-5-14-6-8)12(17)15-11-4-9(16(18)19)2-3-10(11)13/h2-4,14H,5-6H2,1H3,(H,15,17)
InChIKeyJOIGJCAETVHNDH-UHFFFAOYSA-N
XLogP2.11
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
N'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide
CID 108513563
2-(azetidin-3-ylidene)-N-(2,5-dimethyl-4-nitrophenyl)propanamide
CID 103145331
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
N'-(2-chloro-5-nitrophenyl)-N-(2-fluorophenyl)oxamide
CID 108513456
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
CID 7942298
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
N-(2-chloro-5-nitrophenyl)-N'-(2,5-difluorophenyl)oxamide
CID 108513618
N'-(2-chloro-5-nitrophenyl)-N-(6-methyl-2-pyridinyl)oxamide
CID 108513496
N-(2-chloro-5-nitrophenyl)-N'-(1H-1,2,4-triazol-5-yl)oxamide
CID 108513541

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide (CID 116675559) is 2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide is CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide?
The InChIKey is JOIGJCAETVHNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-7(8-5-14-6-8)12(17)15-11-4-9(16(18)19)2-3-10(11)13/h2-4,14H,5-6H2,1H3,(H,15,17).
What are the key properties of 2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide?
2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide has a molecular weight of 281.70 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-(2-chloro-5-nitrophenyl)propanamide is sourced from PubChem (CID 116675559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).