3-amino-9-fluoro-8-methoxy-2-methylbenzo[c]chromen-6-one

C15H12FNO3 — CID 164598554

IUPAC3-amino-9-fluoro-8-methoxy-2-methylbenzo[c]chromen-6-one
SMILESCOc1cc2c(=O)oc3cc(N)c(C)cc3c2cc1F
InChIInChI=1S/C15H12FNO3/c1-7-3-9-8-4-11(16)14(19-2)5-10(8)15(18)20-13(9)6-12(7)17/h3-6H,17H2,1-2H3
InChIKeyKREUQGRMTFQCEZ-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.98
Rot. Bonds1

About 3-amino-9-fluoro-8-methoxy-2-methylbenzo[c]chromen-6-one

3-amino-9-fluoro-8-methoxy-2-methylbenzo[c]chromen-6-one (PubChem CID 164598554) has the molecular formula C15H12FNO3 and a molecular weight of 273.26 g/mol. Its IUPAC name is 3-amino-9-fluoro-8-methoxy-2-methylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-amino-9-fluoro-8-methoxy-2-methylbenzo[c]chromen-6-one
PubChem CID164598554
Molecular FormulaC15H12FNO3
Molecular Weight273.26 g/mol
Exact Mass273.08
IUPAC Name3-amino-9-fluoro-8-methoxy-2-methylbenzo[c]chromen-6-one
SMILESCOc1cc2c(=O)oc3cc(N)c(C)cc3c2cc1F
InChIInChI=1S/C15H12FNO3/c1-7-3-9-8-4-11(16)14(19-2)5-10(8)15(18)20-13(9)6-12(7)17/h3-6H,17H2,1-2H3
InChIKeyKREUQGRMTFQCEZ-UHFFFAOYSA-N
XLogP2.98
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-9-fluoro-8-methoxy-2-methylbenzo[c]chromen-6-one?
The IUPAC name of 3-amino-9-fluoro-8-methoxy-2-methylbenzo[c]chromen-6-one (CID 164598554) is 3-amino-9-fluoro-8-methoxy-2-methylbenzo[c]chromen-6-one.
What is the SMILES notation for 3-amino-9-fluoro-8-methoxy-2-methylbenzo[c]chromen-6-one?
The canonical SMILES for 3-amino-9-fluoro-8-methoxy-2-methylbenzo[c]chromen-6-one is COc1cc2c(=O)oc3cc(N)c(C)cc3c2cc1F.
What is the InChIKey of 3-amino-9-fluoro-8-methoxy-2-methylbenzo[c]chromen-6-one?
The InChIKey is KREUQGRMTFQCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3/c1-7-3-9-8-4-11(16)14(19-2)5-10(8)15(18)20-13(9)6-12(7)17/h3-6H,17H2,1-2H3.
What are the key properties of 3-amino-9-fluoro-8-methoxy-2-methylbenzo[c]chromen-6-one?
3-amino-9-fluoro-8-methoxy-2-methylbenzo[c]chromen-6-one has a molecular weight of 273.26 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-fluoro-8-methoxy-2-methylbenzo[c]chromen-6-one is sourced from PubChem (CID 164598554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).