(6aR,10aS)-8,9-dimethyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one

C15H15NO4 — CID 11184881

IUPAC(6aR,10aS)-8,9-dimethyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one
SMILESCC1=C(C)C[C@]2([N+](=O)[O-])C(=O)Oc3ccccc3[C@@H]2C1
InChIInChI=1S/C15H15NO4/c1-9-7-12-11-5-3-4-6-13(11)20-14(17)15(12,16(18)19)8-10(9)2/h3-6,12H,7-8H2,1-2H3/t12-,15+/m0/s1
InChIKeyKLDHVFUHDJBBHJ-SWLSCSKDSA-N
MW273.29 g/mol
LogP2.83
Rot. Bonds1

About (6aR,10aS)-8,9-dimethyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one

(6aR,10aS)-8,9-dimethyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one (PubChem CID 11184881) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is (6aR,10aS)-8,9-dimethyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one.

Molecular Properties

Compound Name(6aR,10aS)-8,9-dimethyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one
PubChem CID11184881
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name(6aR,10aS)-8,9-dimethyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one
SMILESCC1=C(C)C[C@]2([N+](=O)[O-])C(=O)Oc3ccccc3[C@@H]2C1
InChIInChI=1S/C15H15NO4/c1-9-7-12-11-5-3-4-6-13(11)20-14(17)15(12,16(18)19)8-10(9)2/h3-6,12H,7-8H2,1-2H3/t12-,15+/m0/s1
InChIKeyKLDHVFUHDJBBHJ-SWLSCSKDSA-N
XLogP2.83
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (6aR,10aS)-8,9-dimethyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one?
The IUPAC name of (6aR,10aS)-8,9-dimethyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one (CID 11184881) is (6aR,10aS)-8,9-dimethyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one.
What is the SMILES notation for (6aR,10aS)-8,9-dimethyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one?
The canonical SMILES for (6aR,10aS)-8,9-dimethyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one is CC1=C(C)C[C@]2([N+](=O)[O-])C(=O)Oc3ccccc3[C@@H]2C1.
What is the InChIKey of (6aR,10aS)-8,9-dimethyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one?
The InChIKey is KLDHVFUHDJBBHJ-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H15NO4/c1-9-7-12-11-5-3-4-6-13(11)20-14(17)15(12,16(18)19)8-10(9)2/h3-6,12H,7-8H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of (6aR,10aS)-8,9-dimethyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one?
(6aR,10aS)-8,9-dimethyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one has a molecular weight of 273.29 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aS)-8,9-dimethyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one is sourced from PubChem (CID 11184881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).