1-[(2-hydroxy-3-nitrophenyl)methylideneamino]-3-(5-phenyltetrazol-2-yl)propan-2-one

C17H14N6O4 — CID 157429516

IUPAC1-[(2-hydroxy-3-nitrophenyl)methylideneamino]-3-(5-phenyltetrazol-2-yl)propan-2-one
SMILESO=C(C/N=C/c1cccc([N+](=O)[O-])c1O)Cn1nnc(-c2ccccc2)n1
InChIInChI=1S/C17H14N6O4/c24-14(10-18-9-13-7-4-8-15(16(13)25)23(26)27)11-22-20-17(19-21-22)12-5-2-1-3-6-12/h1-9,25H,10-11H2/b18-9+
InChIKeyGKPKIXIIKMJKJZ-GIJQJNRQSA-N
MW366.34 g/mol
LogP1.64
Rot. Bonds7

About 1-[(2-hydroxy-3-nitrophenyl)methylideneamino]-3-(5-phenyltetrazol-2-yl)propan-2-one

1-[(2-hydroxy-3-nitrophenyl)methylideneamino]-3-(5-phenyltetrazol-2-yl)propan-2-one (PubChem CID 157429516) has the molecular formula C17H14N6O4 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-[(2-hydroxy-3-nitrophenyl)methylideneamino]-3-(5-phenyltetrazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[(2-hydroxy-3-nitrophenyl)methylideneamino]-3-(5-phenyltetrazol-2-yl)propan-2-one
PubChem CID157429516
Molecular FormulaC17H14N6O4
Molecular Weight366.34 g/mol
Exact Mass366.11
IUPAC Name1-[(2-hydroxy-3-nitrophenyl)methylideneamino]-3-(5-phenyltetrazol-2-yl)propan-2-one
SMILESO=C(C/N=C/c1cccc([N+](=O)[O-])c1O)Cn1nnc(-c2ccccc2)n1
InChIInChI=1S/C17H14N6O4/c24-14(10-18-9-13-7-4-8-15(16(13)25)23(26)27)11-22-20-17(19-21-22)12-5-2-1-3-6-12/h1-9,25H,10-11H2/b18-9+
InChIKeyGKPKIXIIKMJKJZ-GIJQJNRQSA-N
XLogP1.64
TPSA136.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[(2-hydroxy-3-nitrophenyl)methylideneamino]-3-(5-phenyltetrazol-2-yl)propan-2-one?
The IUPAC name of 1-[(2-hydroxy-3-nitrophenyl)methylideneamino]-3-(5-phenyltetrazol-2-yl)propan-2-one (CID 157429516) is 1-[(2-hydroxy-3-nitrophenyl)methylideneamino]-3-(5-phenyltetrazol-2-yl)propan-2-one.
What is the SMILES notation for 1-[(2-hydroxy-3-nitrophenyl)methylideneamino]-3-(5-phenyltetrazol-2-yl)propan-2-one?
The canonical SMILES for 1-[(2-hydroxy-3-nitrophenyl)methylideneamino]-3-(5-phenyltetrazol-2-yl)propan-2-one is O=C(C/N=C/c1cccc([N+](=O)[O-])c1O)Cn1nnc(-c2ccccc2)n1.
What is the InChIKey of 1-[(2-hydroxy-3-nitrophenyl)methylideneamino]-3-(5-phenyltetrazol-2-yl)propan-2-one?
The InChIKey is GKPKIXIIKMJKJZ-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H14N6O4/c24-14(10-18-9-13-7-4-8-15(16(13)25)23(26)27)11-22-20-17(19-21-22)12-5-2-1-3-6-12/h1-9,25H,10-11H2/b18-9+.
What are the key properties of 1-[(2-hydroxy-3-nitrophenyl)methylideneamino]-3-(5-phenyltetrazol-2-yl)propan-2-one?
1-[(2-hydroxy-3-nitrophenyl)methylideneamino]-3-(5-phenyltetrazol-2-yl)propan-2-one has a molecular weight of 366.34 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-3-nitrophenyl)methylideneamino]-3-(5-phenyltetrazol-2-yl)propan-2-one is sourced from PubChem (CID 157429516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).