[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-methyl-3-nitrobenzoate

C16H15N3O5 — CID 5346322

IUPAC[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
SMILESCOc1ccc(/C(N)=N/OC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O5/c1-10-3-4-12(9-14(10)19(21)22)16(20)24-18-15(17)11-5-7-13(23-2)8-6-11/h3-9H,1-2H3,(H2,17,18)
InChIKeyDYTPDARHIUGRJH-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.39
Rot. Bonds5

About [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-methyl-3-nitrobenzoate

[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-methyl-3-nitrobenzoate (PubChem CID 5346322) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
PubChem CID5346322
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
SMILESCOc1ccc(/C(N)=N/OC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O5/c1-10-3-4-12(9-14(10)19(21)22)16(20)24-18-15(17)11-5-7-13(23-2)8-6-11/h3-9H,1-2H3,(H2,17,18)
InChIKeyDYTPDARHIUGRJH-UHFFFAOYSA-N
XLogP2.39
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-methyl-3-nitrobenzoate 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

6-(methoxycarbonyl)-2-(4-methoxyphenyl)-3-oxo-3H-indole 1-oxide
CID 25230461
N'-[(3-methoxybenzoyl)oxy]-4-nitrobenzenecarboximidamide
CID 9587156
Acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide
CID 127027840
4-[(E)-(dimethylhydrazinylidene)methyl]phenyl 3-nitrobenzoate
CID 9557299
3,4-dimethoxy-N'-[(4-methoxy-3-nitrobenzoyl)oxy]benzenecarboximidamide
CID 9587420
(E)-3-(3-methoxyphenyl)-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 7515484
3,4-dimethoxy-N'-[(2-methyl-3-nitrobenzoyl)oxy]benzenecarboximidamide
CID 5345994
(1Z)-2-(4-methoxyphenyl)-N'-{[(3-nitrophenyl)carbonyl]oxy}ethanimidamide
CID 5348213
3,4-dimethoxy-N'-[(3-nitrobenzoyl)oxy]benzenecarboximidamide
CID 9550859
3,4-dimethoxy-N'-[(4-methyl-3-nitrobenzoyl)oxy]benzenecarboximidamide
CID 9551605
2-(2-methoxyphenyl)-N'-[(3-nitrobenzoyl)oxy]ethanimidamide
CID 9567287
3,4-dimethoxy-N'-[(3-methyl-4-nitrobenzoyl)oxy]benzenecarboximidamide
CID 9587474

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-methyl-3-nitrobenzoate?
The IUPAC name of [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-methyl-3-nitrobenzoate (CID 5346322) is [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-methyl-3-nitrobenzoate is COc1ccc(/C(N)=N/OC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-methyl-3-nitrobenzoate?
The InChIKey is DYTPDARHIUGRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-10-3-4-12(9-14(10)19(21)22)16(20)24-18-15(17)11-5-7-13(23-2)8-6-11/h3-9H,1-2H3,(H2,17,18).
What are the key properties of [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-methyl-3-nitrobenzoate?
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-methyl-3-nitrobenzoate has a molecular weight of 329.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 5346322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).