4-[(8-methyl-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide

C17H14N4O4 — CID 56790085

IUPAC4-[(8-methyl-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide
SMILESCc1cccc2c(=O)n(Cc3ccc(C(N)=O)cc3[N+](=O)[O-])cnc12
InChIInChI=1S/C17H14N4O4/c1-10-3-2-4-13-15(10)19-9-20(17(13)23)8-12-6-5-11(16(18)22)7-14(12)21(24)25/h2-7,9H,8H2,1H3,(H2,18,22)
InChIKeyJCSJBNJYOVDLFI-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.76
Rot. Bonds4

About 4-[(8-methyl-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide

4-[(8-methyl-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide (PubChem CID 56790085) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 4-[(8-methyl-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(8-methyl-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide
PubChem CID56790085
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name4-[(8-methyl-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide
SMILESCc1cccc2c(=O)n(Cc3ccc(C(N)=O)cc3[N+](=O)[O-])cnc12
InChIInChI=1S/C17H14N4O4/c1-10-3-2-4-13-15(10)19-9-20(17(13)23)8-12-6-5-11(16(18)22)7-14(12)21(24)25/h2-7,9H,8H2,1H3,(H2,18,22)
InChIKeyJCSJBNJYOVDLFI-UHFFFAOYSA-N
XLogP1.76
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
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 4-[(8-methyl-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-[(8-methyl-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide (CID 56790085) is 4-[(8-methyl-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[(8-methyl-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[(8-methyl-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide is Cc1cccc2c(=O)n(Cc3ccc(C(N)=O)cc3[N+](=O)[O-])cnc12.
What is the InChIKey of 4-[(8-methyl-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is JCSJBNJYOVDLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-10-3-2-4-13-15(10)19-9-20(17(13)23)8-12-6-5-11(16(18)22)7-14(12)21(24)25/h2-7,9H,8H2,1H3,(H2,18,22).
What are the key properties of 4-[(8-methyl-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide?
4-[(8-methyl-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide has a molecular weight of 338.32 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-methyl-4-oxoquinazolin-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 56790085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).