6-nitro-3-pentadecylquinazolin-4-one

C23H35N3O3 — CID 86008339

IUPAC6-nitro-3-pentadecylquinazolin-4-one
SMILESCCCCCCCCCCCCCCCn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C23H35N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-19-24-22-16-15-20(26(28)29)18-21(22)23(25)27/h15-16,18-19H,2-14,17H2,1H3
InChIKeyNQTDJIXXCXDRTI-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.40
Rot. Bonds15

About 6-nitro-3-pentadecylquinazolin-4-one

6-nitro-3-pentadecylquinazolin-4-one (PubChem CID 86008339) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is 6-nitro-3-pentadecylquinazolin-4-one.

Molecular Properties

Compound Name6-nitro-3-pentadecylquinazolin-4-one
PubChem CID86008339
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name6-nitro-3-pentadecylquinazolin-4-one
SMILESCCCCCCCCCCCCCCCn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C23H35N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-19-24-22-16-15-20(26(28)29)18-21(22)23(25)27/h15-16,18-19H,2-14,17H2,1H3
InChIKeyNQTDJIXXCXDRTI-UHFFFAOYSA-N
XLogP6.40
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.40
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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Related Compounds

6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902
4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile
CID 78789883
N-butyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 9464587
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
3-[2-(bromomethyl)pentyl]-6-nitroquinazolin-4-one
CID 65010690
3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
CID 66222357
N-[(2S)-butan-2-yl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7284295
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate
CID 7227310
3-butyl-7-chloro-6-nitroquinazolin-4-one
CID 12792095
3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one
CID 7694878
3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265631

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-pentadecylquinazolin-4-one?
The IUPAC name of 6-nitro-3-pentadecylquinazolin-4-one (CID 86008339) is 6-nitro-3-pentadecylquinazolin-4-one.
What is the SMILES notation for 6-nitro-3-pentadecylquinazolin-4-one?
The canonical SMILES for 6-nitro-3-pentadecylquinazolin-4-one is CCCCCCCCCCCCCCCn1cnc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of 6-nitro-3-pentadecylquinazolin-4-one?
The InChIKey is NQTDJIXXCXDRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-19-24-22-16-15-20(26(28)29)18-21(22)23(25)27/h15-16,18-19H,2-14,17H2,1H3.
What are the key properties of 6-nitro-3-pentadecylquinazolin-4-one?
6-nitro-3-pentadecylquinazolin-4-one has a molecular weight of 401.55 g/mol, XLogP of 6.40, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-pentadecylquinazolin-4-one is sourced from PubChem (CID 86008339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).