6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one

C19H17N3O4 — CID 7265612

IUPAC6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one
SMILESCC(C)c1ccc(C(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIInChI=1S/C19H17N3O4/c1-12(2)13-3-5-14(6-4-13)18(23)10-21-11-20-17-8-7-15(22(25)26)9-16(17)19(21)24/h3-9,11-12H,10H2,1-2H3
InChIKeyDLCDDRHVDLKRBA-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.31
Rot. Bonds5

About 6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one

6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one (PubChem CID 7265612) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one
PubChem CID7265612
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one
SMILESCC(C)c1ccc(C(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIInChI=1S/C19H17N3O4/c1-12(2)13-3-5-14(6-4-13)18(23)10-21-11-20-17-8-7-15(22(25)26)9-16(17)19(21)24/h3-9,11-12H,10H2,1-2H3
InChIKeyDLCDDRHVDLKRBA-UHFFFAOYSA-N
XLogP3.31
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one
CID 4997929
3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265631
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
2-(6-nitro-4-oxoquinazolin-3-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 51286316
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
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 51286317
6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902
2-(6-nitro-4-oxoquinazolin-3-yl)-N-[(1R)-1-phenylbutyl]acetamide
CID 7534754
3-[2-(azocan-1-yl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 51215364
N-butyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 9464587
6-nitro-3-pentadecylquinazolin-4-one
CID 86008339

Frequently Asked Questions

What is the IUPAC name of 6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one?
The IUPAC name of 6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one (CID 7265612) is 6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one.
What is the SMILES notation for 6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one?
The canonical SMILES for 6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one is CC(C)c1ccc(C(=O)Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)cc1.
What is the InChIKey of 6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one?
The InChIKey is DLCDDRHVDLKRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-12(2)13-3-5-14(6-4-13)18(23)10-21-11-20-17-8-7-15(22(25)26)9-16(17)19(21)24/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one?
6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one has a molecular weight of 351.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one is sourced from PubChem (CID 7265612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).