2-(azetidin-3-ylidene)-N-(2,5-dimethyl-4-nitrophenyl)propanamide

C14H17N3O3 — CID 103145331

IUPAC2-(azetidin-3-ylidene)-N-(2,5-dimethyl-4-nitrophenyl)propanamide
SMILESCC(C(=O)Nc1cc(C)c([N+](=O)[O-])cc1C)=C1CNC1
InChIInChI=1S/C14H17N3O3/c1-8-5-13(17(19)20)9(2)4-12(8)16-14(18)10(3)11-6-15-7-11/h4-5,15H,6-7H2,1-3H3,(H,16,18)
InChIKeyBCENAPFVKVLOFT-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.07
Rot. Bonds3

About 2-(azetidin-3-ylidene)-N-(2,5-dimethyl-4-nitrophenyl)propanamide

2-(azetidin-3-ylidene)-N-(2,5-dimethyl-4-nitrophenyl)propanamide (PubChem CID 103145331) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(2,5-dimethyl-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(2,5-dimethyl-4-nitrophenyl)propanamide
PubChem CID103145331
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-(azetidin-3-ylidene)-N-(2,5-dimethyl-4-nitrophenyl)propanamide
SMILESCC(C(=O)Nc1cc(C)c([N+](=O)[O-])cc1C)=C1CNC1
InChIInChI=1S/C14H17N3O3/c1-8-5-13(17(19)20)9(2)4-12(8)16-14(18)10(3)11-6-15-7-11/h4-5,15H,6-7H2,1-3H3,(H,16,18)
InChIKeyBCENAPFVKVLOFT-UHFFFAOYSA-N
XLogP2.07
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.07
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

2-(azetidin-3-ylidene)-N-(4-iodo-2-methylphenyl)propanamide
CID 116675540
N-(2,5-dimethyl-4-nitrophenyl)pyrrolidine-3-carboxamide
CID 103145465
N-(2,5-dimethyl-4-nitrophenyl)prop-2-enamide
CID 70500560
N-(2,5-dimethyl-4-nitrophenyl)-2-piperidin-4-ylacetamide
CID 103145405
N-(2,5-dimethyl-4-nitrophenyl)-4-hydroxypyrrolidine-2-carboxamide
CID 103145458
1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide
CID 103145506
3-(cyclopropylamino)-N-(2,5-dimethyl-4-nitrophenyl)propanamide
CID 103145444
N-(2,5-dimethyl-4-nitrophenyl)azetidin-3-amine
CID 103144891
(2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide
CID 103145485
4-amino-N-(2,5-dimethyl-4-nitrophenyl)cyclohexane-1-carboxamide
CID 103145443
N-(2,5-dimethyl-4-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 103145646
2-(cyclopentylamino)-N-(2,5-dimethyl-4-nitrophenyl)acetamide
CID 103145357

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(2,5-dimethyl-4-nitrophenyl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(2,5-dimethyl-4-nitrophenyl)propanamide (CID 103145331) is 2-(azetidin-3-ylidene)-N-(2,5-dimethyl-4-nitrophenyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(2,5-dimethyl-4-nitrophenyl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(2,5-dimethyl-4-nitrophenyl)propanamide is CC(C(=O)Nc1cc(C)c([N+](=O)[O-])cc1C)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(2,5-dimethyl-4-nitrophenyl)propanamide?
The InChIKey is BCENAPFVKVLOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-8-5-13(17(19)20)9(2)4-12(8)16-14(18)10(3)11-6-15-7-11/h4-5,15H,6-7H2,1-3H3,(H,16,18).
What are the key properties of 2-(azetidin-3-ylidene)-N-(2,5-dimethyl-4-nitrophenyl)propanamide?
2-(azetidin-3-ylidene)-N-(2,5-dimethyl-4-nitrophenyl)propanamide has a molecular weight of 275.31 g/mol, XLogP of 2.07, 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-(2,5-dimethyl-4-nitrophenyl)propanamide is sourced from PubChem (CID 103145331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).