3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one

C17H15N3O3 — CID 7694878

IUPAC3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one
SMILESCc1ccc(C)c(Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIInChI=1S/C17H15N3O3/c1-11-3-4-12(2)13(7-11)9-19-10-18-16-6-5-14(20(22)23)8-15(16)17(19)21/h3-8,10H,9H2,1-2H3
InChIKeyLKHCXSJDNVXFKC-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.97
Rot. Bonds3

About 3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one

3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one (PubChem CID 7694878) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one
PubChem CID7694878
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one
SMILESCc1ccc(C)c(Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIInChI=1S/C17H15N3O3/c1-11-3-4-12(2)13(7-11)9-19-10-18-16-6-5-14(20(22)23)8-15(16)17(19)21/h3-8,10H,9H2,1-2H3
InChIKeyLKHCXSJDNVXFKC-UHFFFAOYSA-N
XLogP2.97
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 7568963
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
6-nitro-3-(3-oxobutyl)quinazolin-4-one
CID 7568902
6-nitro-3-pentadecylquinazolin-4-one
CID 86008339
3-(2,2-dimethoxyethyl)-6-nitroquinazolin-4-one
CID 66222357
3-[2-(2,5-dimethylphenoxy)ethyl]-7-nitroquinazolin-4-one
CID 84602128
3-(2-bromoprop-2-enyl)-6-nitroquinazolin-4-one
CID 52727110
4-(6-nitro-4-oxoquinazolin-3-yl)butanenitrile
CID 78789883
3-ethyl-6-methylquinazolin-4-one
CID 70641598
3-[(2,5-dimethylphenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 51280236
3-[2-hydroxy-3-(methylamino)propyl]-6-nitroquinazolin-4-one
CID 43447809
N-butyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 9464587

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one?
The IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one (CID 7694878) is 3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one is Cc1ccc(C)c(Cn2cnc3ccc([N+](=O)[O-])cc3c2=O)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one?
The InChIKey is LKHCXSJDNVXFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-11-3-4-12(2)13(7-11)9-19-10-18-16-6-5-14(20(22)23)8-15(16)17(19)21/h3-8,10H,9H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one?
3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one has a molecular weight of 309.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one is sourced from PubChem (CID 7694878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).