3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione

C17H14N4O6 — CID 135716703

IUPAC3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione
SMILESCCOc1cc(/C=N/n2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H14N4O6/c1-2-27-14-8-10(7-13(15(14)22)21(25)26)9-18-20-16(23)11-5-3-4-6-12(11)19-17(20)24/h3-9,22H,2H2,1H3,(H,19,24)/b18-9+
InChIKeyMRRGPQYRCJRART-GIJQJNRQSA-N
MW370.32 g/mol
LogP1.58
Rot. Bonds5

About 3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione

3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 135716703) has the molecular formula C17H14N4O6 and a molecular weight of 370.32 g/mol. Its IUPAC name is 3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID135716703
Molecular FormulaC17H14N4O6
Molecular Weight370.32 g/mol
Exact Mass370.09
IUPAC Name3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione
SMILESCCOc1cc(/C=N/n2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H14N4O6/c1-2-27-14-8-10(7-13(15(14)22)21(25)26)9-18-20-16(23)11-5-3-4-6-12(11)19-17(20)24/h3-9,22H,2H2,1H3,(H,19,24)/b18-9+
InChIKeyMRRGPQYRCJRART-GIJQJNRQSA-N
XLogP1.58
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]propanoate
CID 126360148
3-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3652585
3-[[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]methyl]benzoic acid
CID 126366237
ethyl 2-[2-chloro-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 3358706
3-[(3,4-diethoxy-5-iodophenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5137683
3-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 5213660
3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 3550200
3-[[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126357420
2-(1-benzofuran-2-yl)-3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 137068200
3-[(3-bromo-4-butan-2-yloxy-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3938367
3-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
CID 137036391
3-[(4-butan-2-yloxy-3-chloro-5-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 4563482

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione (CID 135716703) is 3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione is CCOc1cc(/C=N/n2c(=O)[nH]c3ccccc3c2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is MRRGPQYRCJRART-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H14N4O6/c1-2-27-14-8-10(7-13(15(14)22)21(25)26)9-18-20-16(23)11-5-3-4-6-12(11)19-17(20)24/h3-9,22H,2H2,1H3,(H,19,24)/b18-9+.
What are the key properties of 3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione?
3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 370.32 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 135716703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).