2-hydroxy-4-nitro-2,3-dihydroinden-1-one

C9H7NO4 — CID 154380962

IUPAC2-hydroxy-4-nitro-2,3-dihydroinden-1-one
SMILESO=C1c2cccc([N+](=O)[O-])c2CC1O
InChIInChI=1S/C9H7NO4/c11-8-4-6-5(9(8)12)2-1-3-7(6)10(13)14/h1-3,8,11H,4H2
InChIKeySMMRDVBMSLTCMN-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.69
Rot. Bonds1

About 2-hydroxy-4-nitro-2,3-dihydroinden-1-one

2-hydroxy-4-nitro-2,3-dihydroinden-1-one (PubChem CID 154380962) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 2-hydroxy-4-nitro-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-hydroxy-4-nitro-2,3-dihydroinden-1-one
PubChem CID154380962
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name2-hydroxy-4-nitro-2,3-dihydroinden-1-one
SMILESO=C1c2cccc([N+](=O)[O-])c2CC1O
InChIInChI=1S/C9H7NO4/c11-8-4-6-5(9(8)12)2-1-3-7(6)10(13)14/h1-3,8,11H,4H2
InChIKeySMMRDVBMSLTCMN-UHFFFAOYSA-N
XLogP0.69
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.69
H-Bond Donors ≤ 51
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'}

Analyze 2-hydroxy-4-nitro-2,3-dihydroinden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-5-nitro-3,4-dihydro-2H-naphthalen-1-one
CID 22719036
2-(2-hydroxy-6-oxopiperidin-3-yl)-4-nitro-3H-isoindol-1-one
CID 154548409
(2R)-2-hydroxy-2,3-dihydroinden-1-one
CID 11137320
4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione
CID 21350065
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
(2S)-2-acetyl-4-nitroindene-1,3-dione
CID 98043074
(2R)-2-bromo-3,3-difluoro-7-nitro-1,2-dihydroindene
CID 125485498
2-methyl-4-(3-nitrophenyl)-2,3-dihydroinden-1-one
CID 22172974
(1R,1aS,6aS)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125453711
(1R,1aR,6aR)-5-nitro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125453709
2-methyl-3-methylidene-7-nitro-1H-isoindole
CID 150199954
5-nitro-4-(1-oxo-2,3-dihydroinden-4-yl)-2,3-dihydroinden-1-one
CID 118000468

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-nitro-2,3-dihydroinden-1-one?
The IUPAC name of 2-hydroxy-4-nitro-2,3-dihydroinden-1-one (CID 154380962) is 2-hydroxy-4-nitro-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-hydroxy-4-nitro-2,3-dihydroinden-1-one?
The canonical SMILES for 2-hydroxy-4-nitro-2,3-dihydroinden-1-one is O=C1c2cccc([N+](=O)[O-])c2CC1O.
What is the InChIKey of 2-hydroxy-4-nitro-2,3-dihydroinden-1-one?
The InChIKey is SMMRDVBMSLTCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c11-8-4-6-5(9(8)12)2-1-3-7(6)10(13)14/h1-3,8,11H,4H2.
What are the key properties of 2-hydroxy-4-nitro-2,3-dihydroinden-1-one?
2-hydroxy-4-nitro-2,3-dihydroinden-1-one has a molecular weight of 193.16 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-nitro-2,3-dihydroinden-1-one is sourced from PubChem (CID 154380962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).