6-nitro-1H-isochromen-4-one

C9H7NO4 — CID 53407032

IUPAC6-nitro-1H-isochromen-4-one
SMILESO=C1COCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C9H7NO4/c11-9-5-14-4-6-1-2-7(10(12)13)3-8(6)9/h1-3H,4-5H2
InChIKeyGDJPWQVXXHVEFL-UHFFFAOYSA-N
MW193.16 g/mol
LogP1.31
Rot. Bonds1

About 6-nitro-1H-isochromen-4-one

6-nitro-1H-isochromen-4-one (PubChem CID 53407032) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 6-nitro-1H-isochromen-4-one.

Molecular Properties

Compound Name6-nitro-1H-isochromen-4-one
PubChem CID53407032
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name6-nitro-1H-isochromen-4-one
SMILESO=C1COCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C9H7NO4/c11-9-5-14-4-6-1-2-7(10(12)13)3-8(6)9/h1-3H,4-5H2
InChIKeyGDJPWQVXXHVEFL-UHFFFAOYSA-N
XLogP1.31
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.31
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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Frequently Asked Questions

What is the IUPAC name of 6-nitro-1H-isochromen-4-one?
The IUPAC name of 6-nitro-1H-isochromen-4-one (CID 53407032) is 6-nitro-1H-isochromen-4-one.
What is the SMILES notation for 6-nitro-1H-isochromen-4-one?
The canonical SMILES for 6-nitro-1H-isochromen-4-one is O=C1COCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 6-nitro-1H-isochromen-4-one?
The InChIKey is GDJPWQVXXHVEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c11-9-5-14-4-6-1-2-7(10(12)13)3-8(6)9/h1-3H,4-5H2.
What are the key properties of 6-nitro-1H-isochromen-4-one?
6-nitro-1H-isochromen-4-one has a molecular weight of 193.16 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1H-isochromen-4-one is sourced from PubChem (CID 53407032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).