(9E)-9-hydroxyimino-8,8-dimethyl-10H-pyrano[2,3-h]chromen-2-one

C14H13NO4 — CID 5332563

IUPAC(9E)-9-hydroxyimino-8,8-dimethyl-10H-pyrano[2,3-h]chromen-2-one
SMILESCC1(C)Oc2ccc3ccc(=O)oc3c2C/C1=N\O
InChIInChI=1S/C14H13NO4/c1-14(2)11(15-17)7-9-10(19-14)5-3-8-4-6-12(16)18-13(8)9/h3-6,17H,7H2,1-2H3/b15-11+
InChIKeyUTAYRBLJTNHOGF-RVDMUPIBSA-N
MW259.26 g/mol
LogP2.34
Rot. Bonds

About (9E)-9-hydroxyimino-8,8-dimethyl-10H-pyrano[2,3-h]chromen-2-one

(9E)-9-hydroxyimino-8,8-dimethyl-10H-pyrano[2,3-h]chromen-2-one (PubChem CID 5332563) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is (9E)-9-hydroxyimino-8,8-dimethyl-10H-pyrano[2,3-h]chromen-2-one.

Molecular Properties

Compound Name(9E)-9-hydroxyimino-8,8-dimethyl-10H-pyrano[2,3-h]chromen-2-one
PubChem CID5332563
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name(9E)-9-hydroxyimino-8,8-dimethyl-10H-pyrano[2,3-h]chromen-2-one
SMILESCC1(C)Oc2ccc3ccc(=O)oc3c2C/C1=N\O
InChIInChI=1S/C14H13NO4/c1-14(2)11(15-17)7-9-10(19-14)5-3-8-4-6-12(16)18-13(8)9/h3-6,17H,7H2,1-2H3/b15-11+
InChIKeyUTAYRBLJTNHOGF-RVDMUPIBSA-N
XLogP2.34
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (9E)-9-hydroxyimino-8,8-dimethyl-10H-pyrano[2,3-h]chromen-2-one?
The IUPAC name of (9E)-9-hydroxyimino-8,8-dimethyl-10H-pyrano[2,3-h]chromen-2-one (CID 5332563) is (9E)-9-hydroxyimino-8,8-dimethyl-10H-pyrano[2,3-h]chromen-2-one.
What is the SMILES notation for (9E)-9-hydroxyimino-8,8-dimethyl-10H-pyrano[2,3-h]chromen-2-one?
The canonical SMILES for (9E)-9-hydroxyimino-8,8-dimethyl-10H-pyrano[2,3-h]chromen-2-one is CC1(C)Oc2ccc3ccc(=O)oc3c2C/C1=N\O.
What is the InChIKey of (9E)-9-hydroxyimino-8,8-dimethyl-10H-pyrano[2,3-h]chromen-2-one?
The InChIKey is UTAYRBLJTNHOGF-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H13NO4/c1-14(2)11(15-17)7-9-10(19-14)5-3-8-4-6-12(16)18-13(8)9/h3-6,17H,7H2,1-2H3/b15-11+.
What are the key properties of (9E)-9-hydroxyimino-8,8-dimethyl-10H-pyrano[2,3-h]chromen-2-one?
(9E)-9-hydroxyimino-8,8-dimethyl-10H-pyrano[2,3-h]chromen-2-one has a molecular weight of 259.26 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-hydroxyimino-8,8-dimethyl-10H-pyrano[2,3-h]chromen-2-one is sourced from PubChem (CID 5332563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).