7-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one

C12H13N3O3 — CID 24805791

IUPAC7-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one
SMILESO=C1NC2(CCCC2)Nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H13N3O3/c16-11-9-4-3-8(15(17)18)7-10(9)13-12(14-11)5-1-2-6-12/h3-4,7,13H,1-2,5-6H2,(H,14,16)
InChIKeyZWQPVNRFGBDUPG-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.02
Rot. Bonds1

About 7-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one

7-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one (PubChem CID 24805791) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 7-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name7-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one
PubChem CID24805791
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name7-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one
SMILESO=C1NC2(CCCC2)Nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H13N3O3/c16-11-9-4-3-8(15(17)18)7-10(9)13-12(14-11)5-1-2-6-12/h3-4,7,13H,1-2,5-6H2,(H,14,16)
InChIKeyZWQPVNRFGBDUPG-UHFFFAOYSA-N
XLogP2.02
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.02
H-Bond Donors ≤ 52
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 7-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-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

1'-(4-nitrobenzoyl)spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one
CID 46169377
3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964
8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
CID 5252616
methane;5-nitro-1H-indole-2,3-dione
CID 174942814
8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 4093214
(5aR,10aS)-3-nitro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]quinolin-11-one
CID 100816915
5-(2-methyl-4-nitrophenyl)-2,3,4,7-tetrahydro-1H-azepine
CID 171834653
(6S)-6-(3-nitrophenyl)-5,8-diazaspiro[3.4]octan-7-one
CID 86334218
4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one
CID 67263507
1-(2-fluoro-4-nitrophenyl)cyclopentan-1-amine
CID 83412153
spiro[1,3-dihydroquinazoline-2,4'-piperidine]-4-one;hydrochloride
CID 68664926
8-nitro-5,11-dihydrobenzo[c][1]benzazepin-6-one
CID 20813911

Frequently Asked Questions

What is the IUPAC name of 7-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one?
The IUPAC name of 7-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one (CID 24805791) is 7-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one.
What is the SMILES notation for 7-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one?
The canonical SMILES for 7-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one is O=C1NC2(CCCC2)Nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 7-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one?
The InChIKey is ZWQPVNRFGBDUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-11-9-4-3-8(15(17)18)7-10(9)13-12(14-11)5-1-2-6-12/h3-4,7,13H,1-2,5-6H2,(H,14,16).
What are the key properties of 7-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one?
7-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one has a molecular weight of 247.25 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitrospiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one is sourced from PubChem (CID 24805791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).