3-[(4-azidophenyl)methyl]-4-hydroxychromen-2-one

C16H11N3O3 — CID 54697847

IUPAC3-[(4-azidophenyl)methyl]-4-hydroxychromen-2-one
SMILES[N-]=[N+]=Nc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C16H11N3O3/c17-19-18-11-7-5-10(6-8-11)9-13-15(20)12-3-1-2-4-14(12)22-16(13)21/h1-8,20H,9H2
InChIKeyDQVWNJPWGMHTDA-UHFFFAOYSA-N
MW293.28 g/mol
LogP4.03
Rot. Bonds3

About 3-[(4-azidophenyl)methyl]-4-hydroxychromen-2-one

3-[(4-azidophenyl)methyl]-4-hydroxychromen-2-one (PubChem CID 54697847) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-[(4-azidophenyl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(4-azidophenyl)methyl]-4-hydroxychromen-2-one
PubChem CID54697847
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name3-[(4-azidophenyl)methyl]-4-hydroxychromen-2-one
SMILES[N-]=[N+]=Nc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C16H11N3O3/c17-19-18-11-7-5-10(6-8-11)9-13-15(20)12-3-1-2-4-14(12)22-16(13)21/h1-8,20H,9H2
InChIKeyDQVWNJPWGMHTDA-UHFFFAOYSA-N
XLogP4.03
TPSA99.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 54676537
(R)-Acenocoumarol
CID 54699177
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6-Amino-3-phenyl-2H-chromen-2-one
CID 617017
3-[1-(4-Isopropyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485021
3-[1-(3-Fluoro-4-methyl-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
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Nitrofarin
CID 54682134
2H-1-Benzopyran-2-one, 7-amino-3-phenyl-
CID 77751
3-(4-Aminophenyl)-6-methylchromen-2-one
CID 118724441
(3Z)-3-{[(4-methylphenyl)amino]methylidene}-2H-chromene-2,4(3H)-dione
CID 135454250
4-(4-Aminophenyl)-7-hydroxychromen-2-one
CID 145956503
3-(4-Amino-2-methylphenyl)-2H-1-benzopyran-2-one
CID 776819

Frequently Asked Questions

What is the IUPAC name of 3-[(4-azidophenyl)methyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(4-azidophenyl)methyl]-4-hydroxychromen-2-one (CID 54697847) is 3-[(4-azidophenyl)methyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(4-azidophenyl)methyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(4-azidophenyl)methyl]-4-hydroxychromen-2-one is [N-]=[N+]=Nc1ccc(Cc2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of 3-[(4-azidophenyl)methyl]-4-hydroxychromen-2-one?
The InChIKey is DQVWNJPWGMHTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c17-19-18-11-7-5-10(6-8-11)9-13-15(20)12-3-1-2-4-14(12)22-16(13)21/h1-8,20H,9H2.
What are the key properties of 3-[(4-azidophenyl)methyl]-4-hydroxychromen-2-one?
3-[(4-azidophenyl)methyl]-4-hydroxychromen-2-one has a molecular weight of 293.28 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-azidophenyl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54697847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).