2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one

C18H16N4O3 — CID 168514605

IUPAC2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc([N+](=O)[O-])cc2N2CCCC2)nc2ccccc12
InChIInChI=1S/C18H16N4O3/c23-18-13-5-1-2-6-15(13)19-17(20-18)14-8-7-12(22(24)25)11-16(14)21-9-3-4-10-21/h1-2,5-8,11H,3-4,9-10H2,(H,19,20,23)
InChIKeyXLWRHQSWRCQRHU-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.10
Rot. Bonds3

About 2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one

2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one (PubChem CID 168514605) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one
PubChem CID168514605
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one
SMILESO=c1[nH]c(-c2ccc([N+](=O)[O-])cc2N2CCCC2)nc2ccccc12
InChIInChI=1S/C18H16N4O3/c23-18-13-5-1-2-6-15(13)19-17(20-18)14-8-7-12(22(24)25)11-16(14)21-9-3-4-10-21/h1-2,5-8,11H,3-4,9-10H2,(H,19,20,23)
InChIKeyXLWRHQSWRCQRHU-UHFFFAOYSA-N
XLogP3.10
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
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

2-(4-bromo-2-piperidin-1-ylphenyl)-3H-quinazolin-4-one
CID 168553125
2-(5-nitro-2-piperidin-1-ylphenyl)-1H-benzimidazole
CID 168555508
2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one
CID 139685445
2-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-3H-quinazolin-4-one
CID 137129267
4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 136739934
2-(4-methylsulfonyl-2-nitrophenyl)-3H-quinazolin-4-one
CID 168553037
2-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-3H-quinazolin-4-one
CID 167440241
methyl N-cyano-N'-[5-nitro-2-(4-oxo-3H-quinazolin-2-yl)phenyl]carbamimidothioate
CID 169363356
2-(4-oxo-3H-quinazolin-2-yl)-3H-quinazolin-4-one
CID 135465251
2-(2-iodo-3-nitrophenyl)-3H-quinazolin-4-one
CID 168552944
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3H-quinazolin-4-one
CID 168552778
3-[2-(azepan-1-yl)-4-nitrophenyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 157036055

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one?
The IUPAC name of 2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one (CID 168514605) is 2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one is O=c1[nH]c(-c2ccc([N+](=O)[O-])cc2N2CCCC2)nc2ccccc12.
What is the InChIKey of 2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one?
The InChIKey is XLWRHQSWRCQRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c23-18-13-5-1-2-6-15(13)19-17(20-18)14-8-7-12(22(24)25)11-16(14)21-9-3-4-10-21/h1-2,5-8,11H,3-4,9-10H2,(H,19,20,23).
What are the key properties of 2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one?
2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one has a molecular weight of 336.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-2-pyrrolidin-1-ylphenyl)-3H-quinazolin-4-one is sourced from PubChem (CID 168514605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).