(6aR,7R,10aS)-7-methyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one

C14H13NO4 — CID 11817781

IUPAC(6aR,7R,10aS)-7-methyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one
SMILESC[C@@H]1C=CC[C@H]2c3ccccc3OC(=O)[C@@]12[N+](=O)[O-]
InChIInChI=1S/C14H13NO4/c1-9-5-4-7-11-10-6-2-3-8-12(10)19-13(16)14(9,11)15(17)18/h2-6,8-9,11H,7H2,1H3/t9-,11+,14-/m1/s1
InChIKeyDQTGODJNUICMJP-OLUVUFQESA-N
MW259.26 g/mol
LogP2.30
Rot. Bonds1

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

(6aR,7R,10aS)-7-methyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one (PubChem CID 11817781) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is (6aR,7R,10aS)-7-methyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one.

Molecular Properties

Compound Name(6aR,7R,10aS)-7-methyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one
PubChem CID11817781
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name(6aR,7R,10aS)-7-methyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one
SMILESC[C@@H]1C=CC[C@H]2c3ccccc3OC(=O)[C@@]12[N+](=O)[O-]
InChIInChI=1S/C14H13NO4/c1-9-5-4-7-11-10-6-2-3-8-12(10)19-13(16)14(9,11)15(17)18/h2-6,8-9,11H,7H2,1H3/t9-,11+,14-/m1/s1
InChIKeyDQTGODJNUICMJP-OLUVUFQESA-N
XLogP2.30
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.30
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,7R,10aS)-7-methyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one?
The IUPAC name of (6aR,7R,10aS)-7-methyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one (CID 11817781) is (6aR,7R,10aS)-7-methyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one.
What is the SMILES notation for (6aR,7R,10aS)-7-methyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one?
The canonical SMILES for (6aR,7R,10aS)-7-methyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one is C[C@@H]1C=CC[C@H]2c3ccccc3OC(=O)[C@@]12[N+](=O)[O-].
What is the InChIKey of (6aR,7R,10aS)-7-methyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one?
The InChIKey is DQTGODJNUICMJP-OLUVUFQESA-N. The full InChI is InChI=1S/C14H13NO4/c1-9-5-4-7-11-10-6-2-3-8-12(10)19-13(16)14(9,11)15(17)18/h2-6,8-9,11H,7H2,1H3/t9-,11+,14-/m1/s1.
What are the key properties of (6aR,7R,10aS)-7-methyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one?
(6aR,7R,10aS)-7-methyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one has a molecular weight of 259.26 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-7-methyl-6a-nitro-10,10a-dihydro-7H-benzo[c]chromen-6-one is sourced from PubChem (CID 11817781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).