(10aS)-2-fluoro-9-methoxy-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one

C14H12FNO5 — CID 87749253

IUPAC(10aS)-2-fluoro-9-methoxy-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one
SMILESCOC1=CCC2([N+](=O)[O-])C(=O)Oc3ccc(F)cc3[C@@H]2C1
InChIInChI=1S/C14H12FNO5/c1-20-9-4-5-14(16(18)19)11(7-9)10-6-8(15)2-3-12(10)21-13(14)17/h2-4,6,11H,5,7H2,1H3/t11-,14?/m0/s1
InChIKeyYQHKXRQXGJIGJF-ZSOXZCCMSA-N
MW293.25 g/mol
LogP2.17
Rot. Bonds2

About (10aS)-2-fluoro-9-methoxy-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one

(10aS)-2-fluoro-9-methoxy-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one (PubChem CID 87749253) has the molecular formula C14H12FNO5 and a molecular weight of 293.25 g/mol. Its IUPAC name is (10aS)-2-fluoro-9-methoxy-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one.

Molecular Properties

Compound Name(10aS)-2-fluoro-9-methoxy-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one
PubChem CID87749253
Molecular FormulaC14H12FNO5
Molecular Weight293.25 g/mol
Exact Mass293.07
IUPAC Name(10aS)-2-fluoro-9-methoxy-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one
SMILESCOC1=CCC2([N+](=O)[O-])C(=O)Oc3ccc(F)cc3[C@@H]2C1
InChIInChI=1S/C14H12FNO5/c1-20-9-4-5-14(16(18)19)11(7-9)10-6-8(15)2-3-12(10)21-13(14)17/h2-4,6,11H,5,7H2,1H3/t11-,14?/m0/s1
InChIKeyYQHKXRQXGJIGJF-ZSOXZCCMSA-N
XLogP2.17
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10aS)-2-fluoro-9-methoxy-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one?
The IUPAC name of (10aS)-2-fluoro-9-methoxy-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one (CID 87749253) is (10aS)-2-fluoro-9-methoxy-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one.
What is the SMILES notation for (10aS)-2-fluoro-9-methoxy-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one?
The canonical SMILES for (10aS)-2-fluoro-9-methoxy-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one is COC1=CCC2([N+](=O)[O-])C(=O)Oc3ccc(F)cc3[C@@H]2C1.
What is the InChIKey of (10aS)-2-fluoro-9-methoxy-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one?
The InChIKey is YQHKXRQXGJIGJF-ZSOXZCCMSA-N. The full InChI is InChI=1S/C14H12FNO5/c1-20-9-4-5-14(16(18)19)11(7-9)10-6-8(15)2-3-12(10)21-13(14)17/h2-4,6,11H,5,7H2,1H3/t11-,14?/m0/s1.
What are the key properties of (10aS)-2-fluoro-9-methoxy-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one?
(10aS)-2-fluoro-9-methoxy-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one has a molecular weight of 293.25 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-2-fluoro-9-methoxy-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one is sourced from PubChem (CID 87749253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).