[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate

C17H17N3O6 — CID 2862123

IUPAC[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ON=C(N)Cc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H17N3O6/c1-24-14-8-5-12(10-15(14)25-2)17(21)26-19-16(18)9-11-3-6-13(7-4-11)20(22)23/h3-8,10H,9H2,1-2H3,(H2,18,19)
InChIKeyJPZWXZOJJMNYHT-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.28
Rot. Bonds7

About [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate

[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate (PubChem CID 2862123) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate
PubChem CID2862123
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)ON=C(N)Cc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H17N3O6/c1-24-14-8-5-12(10-15(14)25-2)17(21)26-19-16(18)9-11-3-6-13(7-4-11)20(22)23/h3-8,10H,9H2,1-2H3,(H2,18,19)
InChIKeyJPZWXZOJJMNYHT-UHFFFAOYSA-N
XLogP2.28
TPSA126.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.28
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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Related Compounds

[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 2913010
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] naphthalene-2-carboxylate
CID 5346107
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate
CID 3780137
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate
CID 5361930
[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate
CID 129395567
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate
CID 2889574
[[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate
CID 4211421
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 91972727
[[1-amino-2-(2-methoxyphenyl)ethylidene]amino] 4-methyl-3-nitrobenzoate
CID 2880644
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate
CID 2876830
methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate
CID 165436392

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate?
The IUPAC name of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate (CID 2862123) is [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate.
What is the SMILES notation for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate?
The canonical SMILES for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate is COc1ccc(C(=O)ON=C(N)Cc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate?
The InChIKey is JPZWXZOJJMNYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-24-14-8-5-12(10-15(14)25-2)17(21)26-19-16(18)9-11-3-6-13(7-4-11)20(22)23/h3-8,10H,9H2,1-2H3,(H2,18,19).
What are the key properties of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate?
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate has a molecular weight of 359.34 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate is sourced from PubChem (CID 2862123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).