7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

C17H13N3O3 — CID 3343852

IUPAC7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc2n1C(c1ccccc1)CC2
InChIInChI=1S/C17H13N3O3/c21-17-13-10-12(20(22)23)6-7-14(13)18-16-9-8-15(19(16)17)11-4-2-1-3-5-11/h1-7,10,15H,8-9H2
InChIKeyKWLJZVKXUKGPQG-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.84
Rot. Bonds2

About 7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one

7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (PubChem CID 3343852) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
PubChem CID3343852
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2nc2n1C(c1ccccc1)CC2
InChIInChI=1S/C17H13N3O3/c21-17-13-10-12(20(22)23)6-7-14(13)18-16-9-8-15(19(16)17)11-4-2-1-3-5-11/h1-7,10,15H,8-9H2
InChIKeyKWLJZVKXUKGPQG-UHFFFAOYSA-N
XLogP2.84
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(1R)-7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 7312400
3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 68728143
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
6-nitro-3-phenyl-1,2,3-benzotriazin-4-one
CID 91824463
8-nitro-3,4-dihydro-1H-pyrimido[2,1-b]quinazoline-2,6-dione
CID 919000
2,4-dichloro-6-nitroquinazoline
CID 12703366
(6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 125451132
8-nitropyrimido[2,1-b]quinazolin-6-one
CID 15548245
(3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 7945514
6-nitro-3-phenyl-2-propylquinazolin-4-one
CID 154639059
1-cyclopropyl-5-nitro-2-phenylbenzimidazole
CID 46942056
7-(5-methylsulfonyl-3-pyridinyl)-1-phenyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 122622360

Frequently Asked Questions

What is the IUPAC name of 7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of 7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one (CID 3343852) is 7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for 7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for 7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is O=c1c2cc([N+](=O)[O-])ccc2nc2n1C(c1ccccc1)CC2.
What is the InChIKey of 7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is KWLJZVKXUKGPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c21-17-13-10-12(20(22)23)6-7-14(13)18-16-9-8-15(19(16)17)11-4-2-1-3-5-11/h1-7,10,15H,8-9H2.
What are the key properties of 7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one?
7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 307.31 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-1-phenyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 3343852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).