1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one

C15H13N3O3 — CID 170748618

IUPAC1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2cc([N+](=O)[O-])ccc2N1Cc1ccccc1
InChIInChI=1S/C15H13N3O3/c19-15-16-9-12-8-13(18(20)21)6-7-14(12)17(15)10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,16,19)
InChIKeyUILKVYGIMWPDMJ-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.82
Rot. Bonds3

About 1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one

1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one (PubChem CID 170748618) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one
PubChem CID170748618
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2cc([N+](=O)[O-])ccc2N1Cc1ccccc1
InChIInChI=1S/C15H13N3O3/c19-15-16-9-12-8-13(18(20)21)6-7-14(12)17(15)10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,16,19)
InChIKeyUILKVYGIMWPDMJ-UHFFFAOYSA-N
XLogP2.82
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-benzyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroquinazolin-2-one
CID 12000846
1-benzyl-6-nitro-3-propan-2-yl-3,4-dihydroquinolin-2-one
CID 170748384
1-[(3-chlorophenyl)methyl]-3,4-dihydroquinazolin-2-one
CID 141040925
1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 4975703
(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-phenylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 98363939
1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline
CID 24997215
1'-benzyl-5'-nitrospiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 142598896
1-(1-benzyl-2-oxo-3,4-dihydroquinazolin-6-yl)-3-tert-butylurea
CID 170748426
1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole
CID 141136948
1-benzyl-5-nitro-3-pyrrol-1-yl-3H-indol-2-one
CID 102276840
(2'R,5R)-1-benzyl-1'-methyl-6'-nitro-2'-propylspiro[1,3-diazinane-5,3'-2,4-dihydroquinoline]-2,4,6-trione
CID 40945007
(4aR,5R)-1'-benzyl-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 40941103

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one?
The IUPAC name of 1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one (CID 170748618) is 1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one is O=C1NCc2cc([N+](=O)[O-])ccc2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one?
The InChIKey is UILKVYGIMWPDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c19-15-16-9-12-8-13(18(20)21)6-7-14(12)17(15)10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,16,19).
What are the key properties of 1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one?
1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one has a molecular weight of 283.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 170748618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).