3-azido-7-hydroxychromen-2-one;3-hydroxychromen-2-one;azide

C18H11N6O6- — CID 161084237

IUPAC3-azido-7-hydroxychromen-2-one;3-hydroxychromen-2-one;azide
SMILESO=c1oc2ccccc2cc1O.[N-]=[N+]=Nc1cc2ccc(O)cc2oc1=O.[N-]=[N+]=[N-]
InChIInChI=1S/C9H5N3O3.C9H6O3.N3/c10-12-11-7-3-5-1-2-6(13)4-8(5)15-9(7)14;10-7-5-6-3-1-2-4-8(6)12-9(7)11;1-3-2/h1-4,13H;1-5,10H;/q;;-1
InChIKeyUGHJWGVLHKHOJJ-UHFFFAOYSA-N
MW407.32 g/mol
LogP4.81
Rot. Bonds1

About 3-azido-7-hydroxychromen-2-one;3-hydroxychromen-2-one;azide

3-azido-7-hydroxychromen-2-one;3-hydroxychromen-2-one;azide (PubChem CID 161084237) has the molecular formula C18H11N6O6- and a molecular weight of 407.32 g/mol. Its IUPAC name is 3-azido-7-hydroxychromen-2-one;3-hydroxychromen-2-one;azide.

Molecular Properties

Compound Name3-azido-7-hydroxychromen-2-one;3-hydroxychromen-2-one;azide
PubChem CID161084237
Molecular FormulaC18H11N6O6-
Molecular Weight407.32 g/mol
Exact Mass407.07
IUPAC Name3-azido-7-hydroxychromen-2-one;3-hydroxychromen-2-one;azide
SMILESO=c1oc2ccccc2cc1O.[N-]=[N+]=Nc1cc2ccc(O)cc2oc1=O.[N-]=[N+]=[N-]
InChIInChI=1S/C9H5N3O3.C9H6O3.N3/c10-12-11-7-3-5-1-2-6(13)4-8(5)15-9(7)14;10-7-5-6-3-1-2-4-8(6)12-9(7)11;1-3-2/h1-4,13H;1-5,10H;/q;;-1
InChIKeyUGHJWGVLHKHOJJ-UHFFFAOYSA-N
XLogP4.81
TPSA208.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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3-(2-hydroxyphenyl)chromen-2-one
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3-amino-7-hydroxychromen-2-one;ethane
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CID 58035506
2-(7-hydroxy-2-oxochromen-3-yl)acetic acid
CID 22167456
7-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]chromen-2-one
CID 135576755
4-azido-5-hydroxy-3-methylchromen-2-one
CID 142152112
7-hydroxy-3-pyrimidin-2-ylchromen-2-one
CID 137183754
bis(6-hydroxy-1-benzofuran-2-yl)methanone
CID 13393486

Frequently Asked Questions

What is the IUPAC name of 3-azido-7-hydroxychromen-2-one;3-hydroxychromen-2-one;azide?
The IUPAC name of 3-azido-7-hydroxychromen-2-one;3-hydroxychromen-2-one;azide (CID 161084237) is 3-azido-7-hydroxychromen-2-one;3-hydroxychromen-2-one;azide.
What is the SMILES notation for 3-azido-7-hydroxychromen-2-one;3-hydroxychromen-2-one;azide?
The canonical SMILES for 3-azido-7-hydroxychromen-2-one;3-hydroxychromen-2-one;azide is O=c1oc2ccccc2cc1O.[N-]=[N+]=Nc1cc2ccc(O)cc2oc1=O.[N-]=[N+]=[N-].
What is the InChIKey of 3-azido-7-hydroxychromen-2-one;3-hydroxychromen-2-one;azide?
The InChIKey is UGHJWGVLHKHOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O3.C9H6O3.N3/c10-12-11-7-3-5-1-2-6(13)4-8(5)15-9(7)14;10-7-5-6-3-1-2-4-8(6)12-9(7)11;1-3-2/h1-4,13H;1-5,10H;/q;;-1.
What are the key properties of 3-azido-7-hydroxychromen-2-one;3-hydroxychromen-2-one;azide?
3-azido-7-hydroxychromen-2-one;3-hydroxychromen-2-one;azide has a molecular weight of 407.32 g/mol, XLogP of 4.81, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-7-hydroxychromen-2-one;3-hydroxychromen-2-one;azide is sourced from PubChem (CID 161084237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).