[(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-methyl-3-nitrobenzoate

C17H17N3O6 — CID 5345994

IUPAC[(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-methyl-3-nitrobenzoate
SMILESCOc1ccc(/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2C)cc1OC
InChIInChI=1S/C17H17N3O6/c1-10-12(5-4-6-13(10)20(22)23)17(21)26-19-16(18)11-7-8-14(24-2)15(9-11)25-3/h4-9H,1-3H3,(H2,18,19)
InChIKeyLCMBCJIZNGIBIO-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.40
Rot. Bonds6

About [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-methyl-3-nitrobenzoate

[(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-methyl-3-nitrobenzoate (PubChem CID 5345994) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-methyl-3-nitrobenzoate
PubChem CID5345994
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name[(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-methyl-3-nitrobenzoate
SMILESCOc1ccc(/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2C)cc1OC
InChIInChI=1S/C17H17N3O6/c1-10-12(5-4-6-13(10)20(22)23)17(21)26-19-16(18)11-7-8-14(24-2)15(9-11)25-3/h4-9H,1-3H3,(H2,18,19)
InChIKeyLCMBCJIZNGIBIO-UHFFFAOYSA-N
XLogP2.40
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-methyl-3-nitrobenzoate?
The IUPAC name of [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-methyl-3-nitrobenzoate (CID 5345994) is [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-methyl-3-nitrobenzoate is COc1ccc(/C(N)=N/OC(=O)c2cccc([N+](=O)[O-])c2C)cc1OC.
What is the InChIKey of [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-methyl-3-nitrobenzoate?
The InChIKey is LCMBCJIZNGIBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-10-12(5-4-6-13(10)20(22)23)17(21)26-19-16(18)11-7-8-14(24-2)15(9-11)25-3/h4-9H,1-3H3,(H2,18,19).
What are the key properties of [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-methyl-3-nitrobenzoate?
[(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-methyl-3-nitrobenzoate has a molecular weight of 359.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 5345994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).