3-(2-nitrophenyl)-2-pentylquinazolin-4-one

C19H19N3O3 — CID 3552523

IUPAC3-(2-nitrophenyl)-2-pentylquinazolin-4-one
SMILESCCCCCc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O3/c1-2-3-4-13-18-20-15-10-6-5-9-14(15)19(23)21(18)16-11-7-8-12-17(16)22(24)25/h5-12H,2-4,13H2,1H3
InChIKeyQNXYBPNWCLRSAV-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.03
Rot. Bonds6

About 3-(2-nitrophenyl)-2-pentylquinazolin-4-one

3-(2-nitrophenyl)-2-pentylquinazolin-4-one (PubChem CID 3552523) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-2-pentylquinazolin-4-one.

Molecular Properties

Compound Name3-(2-nitrophenyl)-2-pentylquinazolin-4-one
PubChem CID3552523
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name3-(2-nitrophenyl)-2-pentylquinazolin-4-one
SMILESCCCCCc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O3/c1-2-3-4-13-18-20-15-10-6-5-9-14(15)19(23)21(18)16-11-7-8-12-17(16)22(24)25/h5-12H,2-4,13H2,1H3
InChIKeyQNXYBPNWCLRSAV-UHFFFAOYSA-N
XLogP4.03
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(2-nitrophenyl)-2-pentylquinazolin-4-one?
The IUPAC name of 3-(2-nitrophenyl)-2-pentylquinazolin-4-one (CID 3552523) is 3-(2-nitrophenyl)-2-pentylquinazolin-4-one.
What is the SMILES notation for 3-(2-nitrophenyl)-2-pentylquinazolin-4-one?
The canonical SMILES for 3-(2-nitrophenyl)-2-pentylquinazolin-4-one is CCCCCc1nc2ccccc2c(=O)n1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitrophenyl)-2-pentylquinazolin-4-one?
The InChIKey is QNXYBPNWCLRSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-2-3-4-13-18-20-15-10-6-5-9-14(15)19(23)21(18)16-11-7-8-12-17(16)22(24)25/h5-12H,2-4,13H2,1H3.
What are the key properties of 3-(2-nitrophenyl)-2-pentylquinazolin-4-one?
3-(2-nitrophenyl)-2-pentylquinazolin-4-one has a molecular weight of 337.38 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-2-pentylquinazolin-4-one is sourced from PubChem (CID 3552523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).