1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione

C18H17N3O5 — CID 176742500

IUPAC1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
SMILESCOCCn1c(=O)c2cc([N+](=O)[O-])ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H17N3O5/c1-26-10-9-19-17(22)15-11-14(21(24)25)7-8-16(15)20(18(19)23)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyXWVFPWUJYGUATA-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.77
Rot. Bonds6

About 1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione

1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione (PubChem CID 176742500) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
PubChem CID176742500
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
SMILESCOCCn1c(=O)c2cc([N+](=O)[O-])ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C18H17N3O5/c1-26-10-9-19-17(22)15-11-14(21(24)25)7-8-16(15)20(18(19)23)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3
InChIKeyXWVFPWUJYGUATA-UHFFFAOYSA-N
XLogP1.77
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione
CID 168952922
1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
CID 168952798
9-benzyl-3,6-dinitrocarbazole
CID 5059102
3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile
CID 168952856
10-benzyl-2-nitroacridin-9-one
CID 12751568
3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one
CID 162429417
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 139750402
3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 162429363
N-[(4-methylphenyl)methyl]-4-[[1-[(3-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzamide
CID 15994809
3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione
CID 118658724
methyl 2-benzyl-7-nitro-1-oxo-3-propylisoquinoline-4-carboxylate
CID 102125042

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione?
The IUPAC name of 1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione (CID 176742500) is 1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione.
What is the SMILES notation for 1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione?
The canonical SMILES for 1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione is COCCn1c(=O)c2cc([N+](=O)[O-])ccc2n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione?
The InChIKey is XWVFPWUJYGUATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-26-10-9-19-17(22)15-11-14(21(24)25)7-8-16(15)20(18(19)23)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione?
1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione has a molecular weight of 355.35 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione is sourced from PubChem (CID 176742500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).