7-nitro-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]quinazolin-4-one

C19H17N3O4 — CID 2124708

IUPAC7-nitro-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]quinazolin-4-one
SMILESCc1cc(C)c(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1C
InChIInChI=1S/C19H17N3O4/c1-11-6-13(3)16(7-12(11)2)18(23)9-21-10-20-17-8-14(22(25)26)4-5-15(17)19(21)24/h4-8,10H,9H2,1-3H3
InChIKeyIJKOIARWARYDRQ-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.11
Rot. Bonds4

About 7-nitro-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]quinazolin-4-one

7-nitro-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]quinazolin-4-one (PubChem CID 2124708) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 7-nitro-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]quinazolin-4-one.

Molecular Properties

Compound Name7-nitro-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]quinazolin-4-one
PubChem CID2124708
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name7-nitro-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]quinazolin-4-one
SMILESCc1cc(C)c(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1C
InChIInChI=1S/C19H17N3O4/c1-11-6-13(3)16(7-12(11)2)18(23)9-21-10-20-17-8-14(22(25)26)4-5-15(17)19(21)24/h4-8,10H,9H2,1-3H3
InChIKeyIJKOIARWARYDRQ-UHFFFAOYSA-N
XLogP3.11
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 7-nitro-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]quinazolin-4-one?
The IUPAC name of 7-nitro-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]quinazolin-4-one (CID 2124708) is 7-nitro-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]quinazolin-4-one.
What is the SMILES notation for 7-nitro-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]quinazolin-4-one?
The canonical SMILES for 7-nitro-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]quinazolin-4-one is Cc1cc(C)c(C(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1C.
What is the InChIKey of 7-nitro-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]quinazolin-4-one?
The InChIKey is IJKOIARWARYDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-11-6-13(3)16(7-12(11)2)18(23)9-21-10-20-17-8-14(22(25)26)4-5-15(17)19(21)24/h4-8,10H,9H2,1-3H3.
What are the key properties of 7-nitro-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]quinazolin-4-one?
7-nitro-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]quinazolin-4-one has a molecular weight of 351.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]quinazolin-4-one is sourced from PubChem (CID 2124708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).