3-[(Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-enoyl]chromen-2-one

C18H11N3O6 — CID 135442814

IUPAC3-[(Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-enoyl]chromen-2-one
SMILESO=C(C(=C/O)/N=N/c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H11N3O6/c22-10-15(20-19-12-5-7-13(8-6-12)21(25)26)17(23)14-9-11-3-1-2-4-16(11)27-18(14)24/h1-10,22H/b15-10-,20-19+
InChIKeyHQLITKKTVUEXQP-QDBJPTASSA-N
MW365.30 g/mol
LogP4.07
Rot. Bonds5

About 3-[(Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-enoyl]chromen-2-one

3-[(Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-enoyl]chromen-2-one (PubChem CID 135442814) has the molecular formula C18H11N3O6 and a molecular weight of 365.30 g/mol. Its IUPAC name is 3-[(Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-enoyl]chromen-2-one
PubChem CID135442814
Molecular FormulaC18H11N3O6
Molecular Weight365.30 g/mol
Exact Mass365.06
IUPAC Name3-[(Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-enoyl]chromen-2-one
SMILESO=C(C(=C/O)/N=N/c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H11N3O6/c22-10-15(20-19-12-5-7-13(8-6-12)21(25)26)17(23)14-9-11-3-1-2-4-16(11)27-18(14)24/h1-10,22H/b15-10-,20-19+
InChIKeyHQLITKKTVUEXQP-QDBJPTASSA-N
XLogP4.07
TPSA135.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(4-acetylphenyl)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-en-1-one
CID 135442758
3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 6010921
6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
CID 21240129
[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate
CID 2221394
2-(4-nitrophenyl)-1-benzofuran
CID 638459
2-oxochromene-3-carboxylic acid
CID 161011590
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
(4-nitrophenyl)-phenyldiazene
CID 17222
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
N-[(Z)-[[(4-chlorophenyl)diazenyl]-phenylmethylidene]amino]-2-oxochromene-3-carboxamide
CID 135517452
N-[(Z)-(4-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 5418856
3-[2-(2-nitroanilino)acetyl]chromen-2-one
CID 4625823

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-enoyl]chromen-2-one?
The IUPAC name of 3-[(Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-enoyl]chromen-2-one (CID 135442814) is 3-[(Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 3-[(Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-enoyl]chromen-2-one?
The canonical SMILES for 3-[(Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-enoyl]chromen-2-one is O=C(C(=C/O)/N=N/c1ccc([N+](=O)[O-])cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[(Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-enoyl]chromen-2-one?
The InChIKey is HQLITKKTVUEXQP-QDBJPTASSA-N. The full InChI is InChI=1S/C18H11N3O6/c22-10-15(20-19-12-5-7-13(8-6-12)21(25)26)17(23)14-9-11-3-1-2-4-16(11)27-18(14)24/h1-10,22H/b15-10-,20-19+.
What are the key properties of 3-[(Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-enoyl]chromen-2-one?
3-[(Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-enoyl]chromen-2-one has a molecular weight of 365.30 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 135442814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).