1-(3,4-difluorobenzoyl)-N-(2-nitrophenyl)azetidine-3-carboxamide

C17H13F2N3O4 — CID 90513691

IUPAC1-(3,4-difluorobenzoyl)-N-(2-nitrophenyl)azetidine-3-carboxamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])C1CN(C(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H13F2N3O4/c18-12-6-5-10(7-13(12)19)17(24)21-8-11(9-21)16(23)20-14-3-1-2-4-15(14)22(25)26/h1-7,11H,8-9H2,(H,20,23)
InChIKeyLJVXDORQVUQWLU-UHFFFAOYSA-N
MW361.30 g/mol
LogP2.58
Rot. Bonds4

About 1-(3,4-difluorobenzoyl)-N-(2-nitrophenyl)azetidine-3-carboxamide

1-(3,4-difluorobenzoyl)-N-(2-nitrophenyl)azetidine-3-carboxamide (PubChem CID 90513691) has the molecular formula C17H13F2N3O4 and a molecular weight of 361.30 g/mol. Its IUPAC name is 1-(3,4-difluorobenzoyl)-N-(2-nitrophenyl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-difluorobenzoyl)-N-(2-nitrophenyl)azetidine-3-carboxamide
PubChem CID90513691
Molecular FormulaC17H13F2N3O4
Molecular Weight361.30 g/mol
Exact Mass361.09
IUPAC Name1-(3,4-difluorobenzoyl)-N-(2-nitrophenyl)azetidine-3-carboxamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])C1CN(C(=O)c2ccc(F)c(F)c2)C1
InChIInChI=1S/C17H13F2N3O4/c18-12-6-5-10(7-13(12)19)17(24)21-8-11(9-21)16(23)20-14-3-1-2-4-15(14)22(25)26/h1-7,11H,8-9H2,(H,20,23)
InChIKeyLJVXDORQVUQWLU-UHFFFAOYSA-N
XLogP2.58
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 52.58
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

N-(2,3-dichlorophenyl)-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide
CID 90513721
1-(3,4-difluorobenzoyl)-N-(2,5-difluorophenyl)azetidine-3-carboxamide
CID 90513727
N-(2-nitrophenyl)-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511092
N-(5-chloro-2-methylphenyl)-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide
CID 90513744
1-(3,4-difluorobenzoyl)-N-(4-fluorophenyl)azetidine-3-carboxamide
CID 90513686
N-[3,5-bis(trifluoromethyl)phenyl]-1-(3,4-difluorobenzoyl)azetidine-3-carboxamide
CID 90513742
1-(3,4-difluorobenzoyl)-N-(4-ethylphenyl)azetidine-3-carboxamide
CID 90513680
1-(4-fluorobenzoyl)-N-(2-methyl-3-nitrophenyl)piperidine-3-carboxamide
CID 24535053
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
1-(4-fluorobenzoyl)-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 17223933
1-(3-fluoro-4-methyl-5-nitrobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 55777930

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorobenzoyl)-N-(2-nitrophenyl)azetidine-3-carboxamide?
The IUPAC name of 1-(3,4-difluorobenzoyl)-N-(2-nitrophenyl)azetidine-3-carboxamide (CID 90513691) is 1-(3,4-difluorobenzoyl)-N-(2-nitrophenyl)azetidine-3-carboxamide.
What is the SMILES notation for 1-(3,4-difluorobenzoyl)-N-(2-nitrophenyl)azetidine-3-carboxamide?
The canonical SMILES for 1-(3,4-difluorobenzoyl)-N-(2-nitrophenyl)azetidine-3-carboxamide is O=C(Nc1ccccc1[N+](=O)[O-])C1CN(C(=O)c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-(3,4-difluorobenzoyl)-N-(2-nitrophenyl)azetidine-3-carboxamide?
The InChIKey is LJVXDORQVUQWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O4/c18-12-6-5-10(7-13(12)19)17(24)21-8-11(9-21)16(23)20-14-3-1-2-4-15(14)22(25)26/h1-7,11H,8-9H2,(H,20,23).
What are the key properties of 1-(3,4-difluorobenzoyl)-N-(2-nitrophenyl)azetidine-3-carboxamide?
1-(3,4-difluorobenzoyl)-N-(2-nitrophenyl)azetidine-3-carboxamide has a molecular weight of 361.30 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorobenzoyl)-N-(2-nitrophenyl)azetidine-3-carboxamide is sourced from PubChem (CID 90513691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).