(2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one

C17H17N3O6 — CID 7176829

IUPAC(2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc([C@H]2NC(=O)c3cc([N+](=O)[O-])ccc3N2)cc(OC)c1OC
InChIInChI=1S/C17H17N3O6/c1-24-13-6-9(7-14(25-2)15(13)26-3)16-18-12-5-4-10(20(22)23)8-11(12)17(21)19-16/h4-8,16,18H,1-3H3,(H,19,21)/t16-/m1/s1
InChIKeyZKCIRVWBJSGDGE-MRXNPFEDSA-N
MW359.34 g/mol
LogP2.47
Rot. Bonds5

About (2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one

(2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 7176829) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is (2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name(2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
PubChem CID7176829
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name(2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1cc([C@H]2NC(=O)c3cc([N+](=O)[O-])ccc3N2)cc(OC)c1OC
InChIInChI=1S/C17H17N3O6/c1-24-13-6-9(7-14(25-2)15(13)26-3)16-18-12-5-4-10(20(22)23)8-11(12)17(21)19-16/h4-8,16,18H,1-3H3,(H,19,21)/t16-/m1/s1
InChIKeyZKCIRVWBJSGDGE-MRXNPFEDSA-N
XLogP2.47
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
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

6-nitro-2-pyridin-4-yl-2,3-dihydro-1H-quinazolin-4-one
CID 45113124
(2S)-6-nitro-2-phenyl-2,3-dihydro-1H-quinazolin-4-one
CID 129390666
(2R)-7-chloro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 94796382
6-nitro-2-pyridin-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 2796989
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
2-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyphenyl]-6-nitro-2,3-dihydro-1H-quinazolin-4-one
CID 172562176
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
(2S)-1,3-dibenzyl-6-nitro-2-(3,4,5-trimethoxyphenyl)-2H-quinazolin-4-one
CID 94854737
2-[4-[8-[2,6-dimethoxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]octoxy]-3-methoxyphenyl]-6-methoxy-2,3-dihydro-1H-quinazolin-4-one
CID 89122980
2-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-2,3-dihydro-1H-quinazolin-4-one
CID 42915021
6-methoxy-2-[3-methoxy-4-[3-[2-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]propoxy]phenyl]-2,3-dihydro-1H-quinazolin-4-one
CID 67376592
(2S)-2-(3-bromo-5-methoxy-4-propoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 25335955

Frequently Asked Questions

What is the IUPAC name of (2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of (2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one (CID 7176829) is (2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for (2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for (2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one is COc1cc([C@H]2NC(=O)c3cc([N+](=O)[O-])ccc3N2)cc(OC)c1OC.
What is the InChIKey of (2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is ZKCIRVWBJSGDGE-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-24-13-6-9(7-14(25-2)15(13)26-3)16-18-12-5-4-10(20(22)23)8-11(12)17(21)19-16/h4-8,16,18H,1-3H3,(H,19,21)/t16-/m1/s1.
What are the key properties of (2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one?
(2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 359.34 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-nitro-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 7176829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).