1-[(E)-3-(benzotriazol-1-yl)propylideneamino]-3-chloro-4-(4-nitrophenyl)azetidin-2-one

C18H15ClN6O3 — CID 53321824

IUPAC1-[(E)-3-(benzotriazol-1-yl)propylideneamino]-3-chloro-4-(4-nitrophenyl)azetidin-2-one
SMILESO=C1C(Cl)C(c2ccc([N+](=O)[O-])cc2)N1/N=C/CCn1nnc2ccccc21
InChIInChI=1S/C18H15ClN6O3/c19-16-17(12-6-8-13(9-7-12)25(27)28)24(18(16)26)20-10-3-11-23-15-5-2-1-4-14(15)21-22-23/h1-2,4-10,16-17H,3,11H2/b20-10+
InChIKeyGMLNNLIJAMGSHE-KEBDBYFISA-N
MW398.81 g/mol
LogP2.91
Rot. Bonds6

About 1-[(E)-3-(benzotriazol-1-yl)propylideneamino]-3-chloro-4-(4-nitrophenyl)azetidin-2-one

1-[(E)-3-(benzotriazol-1-yl)propylideneamino]-3-chloro-4-(4-nitrophenyl)azetidin-2-one (PubChem CID 53321824) has the molecular formula C18H15ClN6O3 and a molecular weight of 398.81 g/mol. Its IUPAC name is 1-[(E)-3-(benzotriazol-1-yl)propylideneamino]-3-chloro-4-(4-nitrophenyl)azetidin-2-one.

Molecular Properties

Compound Name1-[(E)-3-(benzotriazol-1-yl)propylideneamino]-3-chloro-4-(4-nitrophenyl)azetidin-2-one
PubChem CID53321824
Molecular FormulaC18H15ClN6O3
Molecular Weight398.81 g/mol
Exact Mass398.09
IUPAC Name1-[(E)-3-(benzotriazol-1-yl)propylideneamino]-3-chloro-4-(4-nitrophenyl)azetidin-2-one
SMILESO=C1C(Cl)C(c2ccc([N+](=O)[O-])cc2)N1/N=C/CCn1nnc2ccccc21
InChIInChI=1S/C18H15ClN6O3/c19-16-17(12-6-8-13(9-7-12)25(27)28)24(18(16)26)20-10-3-11-23-15-5-2-1-4-14(15)21-22-23/h1-2,4-10,16-17H,3,11H2/b20-10+
InChIKeyGMLNNLIJAMGSHE-KEBDBYFISA-N
XLogP2.91
TPSA106.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(benzotriazol-1-yl)propylideneamino]-3-chloro-4-(4-nitrophenyl)azetidin-2-one?
The IUPAC name of 1-[(E)-3-(benzotriazol-1-yl)propylideneamino]-3-chloro-4-(4-nitrophenyl)azetidin-2-one (CID 53321824) is 1-[(E)-3-(benzotriazol-1-yl)propylideneamino]-3-chloro-4-(4-nitrophenyl)azetidin-2-one.
What is the SMILES notation for 1-[(E)-3-(benzotriazol-1-yl)propylideneamino]-3-chloro-4-(4-nitrophenyl)azetidin-2-one?
The canonical SMILES for 1-[(E)-3-(benzotriazol-1-yl)propylideneamino]-3-chloro-4-(4-nitrophenyl)azetidin-2-one is O=C1C(Cl)C(c2ccc([N+](=O)[O-])cc2)N1/N=C/CCn1nnc2ccccc21.
What is the InChIKey of 1-[(E)-3-(benzotriazol-1-yl)propylideneamino]-3-chloro-4-(4-nitrophenyl)azetidin-2-one?
The InChIKey is GMLNNLIJAMGSHE-KEBDBYFISA-N. The full InChI is InChI=1S/C18H15ClN6O3/c19-16-17(12-6-8-13(9-7-12)25(27)28)24(18(16)26)20-10-3-11-23-15-5-2-1-4-14(15)21-22-23/h1-2,4-10,16-17H,3,11H2/b20-10+.
What are the key properties of 1-[(E)-3-(benzotriazol-1-yl)propylideneamino]-3-chloro-4-(4-nitrophenyl)azetidin-2-one?
1-[(E)-3-(benzotriazol-1-yl)propylideneamino]-3-chloro-4-(4-nitrophenyl)azetidin-2-one has a molecular weight of 398.81 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(benzotriazol-1-yl)propylideneamino]-3-chloro-4-(4-nitrophenyl)azetidin-2-one is sourced from PubChem (CID 53321824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).