3-(1,3-benzodioxol-5-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one

C23H18N4O5 — CID 3877629

IUPAC3-(1,3-benzodioxol-5-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one
SMILESCC1(c2cccc([N+](=O)[O-])c2)Nc2ccccc2C(=O)N1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H18N4O5/c1-23(16-5-4-6-17(12-16)27(29)30)25-19-8-3-2-7-18(19)22(28)26(23)24-13-15-9-10-20-21(11-15)32-14-31-20/h2-13,25H,14H2,1H3
InChIKeySWIHEQFPTJTPFX-UHFFFAOYSA-N
MW430.42 g/mol
LogP4.10
Rot. Bonds4

About 3-(1,3-benzodioxol-5-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one

3-(1,3-benzodioxol-5-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one (PubChem CID 3877629) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one
PubChem CID3877629
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC Name3-(1,3-benzodioxol-5-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one
SMILESCC1(c2cccc([N+](=O)[O-])c2)Nc2ccccc2C(=O)N1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H18N4O5/c1-23(16-5-4-6-17(12-16)27(29)30)25-19-8-3-2-7-18(19)22(28)26(23)24-13-15-9-10-20-21(11-15)32-14-31-20/h2-13,25H,14H2,1H3
InChIKeySWIHEQFPTJTPFX-UHFFFAOYSA-N
XLogP4.10
TPSA106.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(furan-2-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one
CID 1041880
3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one
CID 4663497
2-(1,3-benzodioxol-5-ylmethylideneamino)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 5162308
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one
CID 964069
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
5-(1,3-benzodioxol-5-ylmethylidene)-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1353957
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide
CID 1351487
(3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one
CID 17368285
(E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine
CID 16545564
2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]isoindole-1,3-dione
CID 759274
2-methyl-2-(3-nitrophenyl)-1,3-dihydroperimidine
CID 169490577

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one (CID 3877629) is 3-(1,3-benzodioxol-5-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one is CC1(c2cccc([N+](=O)[O-])c2)Nc2ccccc2C(=O)N1N=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one?
The InChIKey is SWIHEQFPTJTPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O5/c1-23(16-5-4-6-17(12-16)27(29)30)25-19-8-3-2-7-18(19)22(28)26(23)24-13-15-9-10-20-21(11-15)32-14-31-20/h2-13,25H,14H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one?
3-(1,3-benzodioxol-5-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one has a molecular weight of 430.42 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylideneamino)-2-methyl-2-(3-nitrophenyl)-1H-quinazolin-4-one is sourced from PubChem (CID 3877629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).