8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one

C16H13N3O4 — CID 135823962

IUPAC8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(COc3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C16H13N3O4/c1-10-5-4-6-11-15(10)17-14(18-16(11)20)9-23-13-8-3-2-7-12(13)19(21)22/h2-8H,9H2,1H3,(H,17,18,20)
InChIKeyLZGRTXLFMVZOCL-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.72
Rot. Bonds4

About 8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one

8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one (PubChem CID 135823962) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one
PubChem CID135823962
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one
SMILESCc1cccc2c(=O)[nH]c(COc3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C16H13N3O4/c1-10-5-4-6-11-15(10)17-14(18-16(11)20)9-23-13-8-3-2-7-12(13)19(21)22/h2-8H,9H2,1H3,(H,17,18,20)
InChIKeyLZGRTXLFMVZOCL-UHFFFAOYSA-N
XLogP2.72
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
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-(hydroxymethyl)-8-methyl-3H-quinazolin-4-one
CID 135726664
8-methyl-2-pentyl-3H-quinazolin-4-one
CID 137279746
3-[5-[(2-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 66487757
(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-methylfuran-3-carboxylate
CID 135815729
(8-methyl-4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 135815740
5-[(2-nitrophenoxy)methyl]-1H-pyrimidine-2,4-dione
CID 56983905
2-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]-8-methyl-3H-quinazolin-4-one
CID 136952861
1-(2,5-dimethyl-4-nitrophenoxy)naphthalene
CID 66594066
2-[2-(3,4-dimethylphenyl)ethyl]-8-methyl-3H-quinazolin-4-one
CID 145099400
6-amino-5-[(2-nitrophenoxy)methyl]-1H-pyrimidin-2-one
CID 57009311
8-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135739677
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 135909169

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one?
The IUPAC name of 8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one (CID 135823962) is 8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one is Cc1cccc2c(=O)[nH]c(COc3ccccc3[N+](=O)[O-])nc12.
What is the InChIKey of 8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one?
The InChIKey is LZGRTXLFMVZOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-10-5-4-6-11-15(10)17-14(18-16(11)20)9-23-13-8-3-2-7-12(13)19(21)22/h2-8H,9H2,1H3,(H,17,18,20).
What are the key properties of 8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one?
8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one has a molecular weight of 311.30 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[(2-nitrophenoxy)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135823962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).