3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione

C18H16N4O7 — CID 168952922

IUPAC3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione
SMILESCOCCn1c(=O)c2cc([N+](=O)[O-])ccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C18H16N4O7/c1-29-9-8-19-17(23)15-10-14(22(27)28)6-7-16(15)20(18(19)24)11-12-2-4-13(5-3-12)21(25)26/h2-7,10H,8-9,11H2,1H3
InChIKeySPGZXQRSBVTDJI-UHFFFAOYSA-N
MW400.35 g/mol
LogP1.67
Rot. Bonds7

About 3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione

3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione (PubChem CID 168952922) has the molecular formula C18H16N4O7 and a molecular weight of 400.35 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione
PubChem CID168952922
Molecular FormulaC18H16N4O7
Molecular Weight400.35 g/mol
Exact Mass400.10
IUPAC Name3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione
SMILESCOCCn1c(=O)c2cc([N+](=O)[O-])ccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O
InChIInChI=1S/C18H16N4O7/c1-29-9-8-19-17(23)15-10-14(22(27)28)6-7-16(15)20(18(19)24)11-12-2-4-13(5-3-12)21(25)26/h2-7,10H,8-9,11H2,1H3
InChIKeySPGZXQRSBVTDJI-UHFFFAOYSA-N
XLogP1.67
TPSA139.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
CID 176742500
3-fluoro-4-[[3-(2-methoxyethyl)-6-nitro-2,4-dioxoquinazolin-1-yl]methyl]benzonitrile
CID 168952856
1-(2-indol-1-ylethyl)-3-(2-methoxyethyl)-6-nitroquinazoline-2,4-dione
CID 168952798
9-benzyl-3,6-dinitrocarbazole
CID 5059102
3-(2-methoxyethyl)-6-nitro-2-propan-2-ylquinazolin-4-one
CID 162429417
3-ethyl-1-(methylsulfanylmethyl)-6-nitroquinazoline-2,4-dione
CID 118658724
1-[(4-nitrophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione
CID 46247349
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513
3-(2-methoxyethyl)-2-(4-methoxyphenyl)-6-nitroquinazolin-4-one
CID 162429363
1-[(4-nitrophenyl)methyl]-3-(2-phenylmethoxyethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 139750402
10-benzyl-2-nitroacridin-9-one
CID 12751568
5-iodo-6-methyl-1,3-bis[(4-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 10142825

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione?
The IUPAC name of 3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione (CID 168952922) is 3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione is COCCn1c(=O)c2cc([N+](=O)[O-])ccc2n(Cc2ccc([N+](=O)[O-])cc2)c1=O.
What is the InChIKey of 3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione?
The InChIKey is SPGZXQRSBVTDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O7/c1-29-9-8-19-17(23)15-10-14(22(27)28)6-7-16(15)20(18(19)24)11-12-2-4-13(5-3-12)21(25)26/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione?
3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione has a molecular weight of 400.35 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-6-nitro-1-[(4-nitrophenyl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 168952922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).