[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate

C18H19N3O7 — CID 2913010

IUPAC[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)ON=C(N)Cc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C18H19N3O7/c1-25-14-9-12(10-15(26-2)17(14)27-3)18(22)28-20-16(19)8-11-4-6-13(7-5-11)21(23)24/h4-7,9-10H,8H2,1-3H3,(H2,19,20)
InChIKeyDOXQVDJZBMBTMB-UHFFFAOYSA-N
MW389.36 g/mol
LogP2.29
Rot. Bonds8

About [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate

[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate (PubChem CID 2913010) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
PubChem CID2913010
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Name[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)ON=C(N)Cc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC
InChIInChI=1S/C18H19N3O7/c1-25-14-9-12(10-15(26-2)17(14)27-3)18(22)28-20-16(19)8-11-4-6-13(7-5-11)21(23)24/h4-7,9-10H,8H2,1-3H3,(H2,19,20)
InChIKeyDOXQVDJZBMBTMB-UHFFFAOYSA-N
XLogP2.29
TPSA135.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-dimethoxybenzoate
CID 2862123
[(Z)-[1-amino-2-(4-methoxyphenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 91972727
[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate
CID 129395567
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate
CID 5361930
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] naphthalene-2-carboxylate
CID 5346107
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate
CID 2889574
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate
CID 3780137
methyl 3,4-dimethoxy-5-[(4-nitrophenyl)methylsulfanyl]benzoate
CID 170609279
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate
CID 2876830
[(E)-[1-amino-2-(4-chlorophenyl)ethylidene]amino] 3,5-dimethoxybenzoate
CID 6386281
[[1-amino-2-(3,4-dimethoxyphenyl)ethylidene]amino] 4-methylbenzoate
CID 4211421
(2-nitrophenyl) 3,4,5-trimethoxybenzoate
CID 905326

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate?
The IUPAC name of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate (CID 2913010) is [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)ON=C(N)Cc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC.
What is the InChIKey of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate?
The InChIKey is DOXQVDJZBMBTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7/c1-25-14-9-12(10-15(26-2)17(14)27-3)18(22)28-20-16(19)8-11-4-6-13(7-5-11)21(23)24/h4-7,9-10H,8H2,1-3H3,(H2,19,20).
What are the key properties of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate?
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate has a molecular weight of 389.36 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2913010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).