7-nitro-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one

C12H9NO4 — CID 86032903

IUPAC7-nitro-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one
SMILESO=C1CCC2Oc3ccc([N+](=O)[O-])cc3C=C12
InChIInChI=1S/C12H9NO4/c14-10-2-4-12-9(10)6-7-5-8(13(15)16)1-3-11(7)17-12/h1,3,5-6,12H,2,4H2
InChIKeyIWHQSNFCGHIIPX-UHFFFAOYSA-N
MW231.21 g/mol
LogP2.10
Rot. Bonds1

About 7-nitro-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one

7-nitro-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one (PubChem CID 86032903) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 7-nitro-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one.

Molecular Properties

Compound Name7-nitro-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one
PubChem CID86032903
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name7-nitro-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one
SMILESO=C1CCC2Oc3ccc([N+](=O)[O-])cc3C=C12
InChIInChI=1S/C12H9NO4/c14-10-2-4-12-9(10)6-7-5-8(13(15)16)1-3-11(7)17-12/h1,3,5-6,12H,2,4H2
InChIKeyIWHQSNFCGHIIPX-UHFFFAOYSA-N
XLogP2.10
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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5-(2-chloro-5-nitrophenyl)oxolan-2-one
CID 90237929
6-nitro-2H-chromene-3-carbaldehyde
CID 16769718
2-ethoxy-6-nitro-3,4-dihydro-2H-chromene
CID 11253060
2-ethyl-6-nitro-3,4-dihydro-2H-chromene
CID 118021532
6-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
CID 158863463
6-nitro-2-phenyl-4H-1,3-benzodioxine
CID 45117140
2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
CID 10084425
ethane;2-methyl-6-nitro-4H-chromen-3-one
CID 142100004
6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
CID 157444606
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CID 174756922

Frequently Asked Questions

What is the IUPAC name of 7-nitro-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one?
The IUPAC name of 7-nitro-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one (CID 86032903) is 7-nitro-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one.
What is the SMILES notation for 7-nitro-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one?
The canonical SMILES for 7-nitro-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one is O=C1CCC2Oc3ccc([N+](=O)[O-])cc3C=C12.
What is the InChIKey of 7-nitro-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one?
The InChIKey is IWHQSNFCGHIIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c14-10-2-4-12-9(10)6-7-5-8(13(15)16)1-3-11(7)17-12/h1,3,5-6,12H,2,4H2.
What are the key properties of 7-nitro-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one?
7-nitro-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one has a molecular weight of 231.21 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one is sourced from PubChem (CID 86032903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).