6-methyl-8-propan-2-yloxy-5-(2H-tetrazol-5-yl)chromen-2-one

C14H14N4O3 — CID 88780085

IUPAC6-methyl-8-propan-2-yloxy-5-(2H-tetrazol-5-yl)chromen-2-one
SMILESCc1cc(OC(C)C)c2oc(=O)ccc2c1-c1nn[nH]n1
InChIInChI=1S/C14H14N4O3/c1-7(2)20-10-6-8(3)12(14-15-17-18-16-14)9-4-5-11(19)21-13(9)10/h4-7H,1-3H3,(H,15,16,17,18)
InChIKeyDXCOWPCVKMJFHE-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.07
Rot. Bonds3

About 6-methyl-8-propan-2-yloxy-5-(2H-tetrazol-5-yl)chromen-2-one

6-methyl-8-propan-2-yloxy-5-(2H-tetrazol-5-yl)chromen-2-one (PubChem CID 88780085) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 6-methyl-8-propan-2-yloxy-5-(2H-tetrazol-5-yl)chromen-2-one.

Molecular Properties

Compound Name6-methyl-8-propan-2-yloxy-5-(2H-tetrazol-5-yl)chromen-2-one
PubChem CID88780085
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name6-methyl-8-propan-2-yloxy-5-(2H-tetrazol-5-yl)chromen-2-one
SMILESCc1cc(OC(C)C)c2oc(=O)ccc2c1-c1nn[nH]n1
InChIInChI=1S/C14H14N4O3/c1-7(2)20-10-6-8(3)12(14-15-17-18-16-14)9-4-5-11(19)21-13(9)10/h4-7H,1-3H3,(H,15,16,17,18)
InChIKeyDXCOWPCVKMJFHE-UHFFFAOYSA-N
XLogP2.07
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-propan-2-yloxy-5-(2H-tetrazol-5-yl)chromen-2-one?
The IUPAC name of 6-methyl-8-propan-2-yloxy-5-(2H-tetrazol-5-yl)chromen-2-one (CID 88780085) is 6-methyl-8-propan-2-yloxy-5-(2H-tetrazol-5-yl)chromen-2-one.
What is the SMILES notation for 6-methyl-8-propan-2-yloxy-5-(2H-tetrazol-5-yl)chromen-2-one?
The canonical SMILES for 6-methyl-8-propan-2-yloxy-5-(2H-tetrazol-5-yl)chromen-2-one is Cc1cc(OC(C)C)c2oc(=O)ccc2c1-c1nn[nH]n1.
What is the InChIKey of 6-methyl-8-propan-2-yloxy-5-(2H-tetrazol-5-yl)chromen-2-one?
The InChIKey is DXCOWPCVKMJFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-7(2)20-10-6-8(3)12(14-15-17-18-16-14)9-4-5-11(19)21-13(9)10/h4-7H,1-3H3,(H,15,16,17,18).
What are the key properties of 6-methyl-8-propan-2-yloxy-5-(2H-tetrazol-5-yl)chromen-2-one?
6-methyl-8-propan-2-yloxy-5-(2H-tetrazol-5-yl)chromen-2-one has a molecular weight of 286.29 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-propan-2-yloxy-5-(2H-tetrazol-5-yl)chromen-2-one is sourced from PubChem (CID 88780085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).