[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate

C15H11ClN4O6 — CID 3780137

IUPAC[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate
SMILESNC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11ClN4O6/c16-12-6-3-10(8-13(12)20(24)25)15(21)26-18-14(17)7-9-1-4-11(5-2-9)19(22)23/h1-6,8H,7H2,(H2,17,18)
InChIKeyNAAWAAUZEXVLSB-UHFFFAOYSA-N
MW378.73 g/mol
LogP2.83
Rot. Bonds6

About [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate

[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate (PubChem CID 3780137) has the molecular formula C15H11ClN4O6 and a molecular weight of 378.73 g/mol. Its IUPAC name is [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate
PubChem CID3780137
Molecular FormulaC15H11ClN4O6
Molecular Weight378.73 g/mol
Exact Mass378.04
IUPAC Name[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate
SMILESNC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H11ClN4O6/c16-12-6-3-10(8-13(12)20(24)25)15(21)26-18-14(17)7-9-1-4-11(5-2-9)19(22)23/h1-6,8H,7H2,(H2,17,18)
InChIKeyNAAWAAUZEXVLSB-UHFFFAOYSA-N
XLogP2.83
TPSA150.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.73
LogP ≤ 52.83
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

[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] naphthalene-2-carboxylate
CID 5346107
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate
CID 2862123
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] benzoate
CID 5361930
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3-iodobenzoate
CID 2889574
[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate
CID 129395567
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 2913010
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate
CID 2876830
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
CID 17019789
[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
CID 2937034
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 19297987
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857
4-chloro-3-nitrobenzohydrazide
CID 3704353

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate?
The IUPAC name of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate (CID 3780137) is [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate is NC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate?
The InChIKey is NAAWAAUZEXVLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O6/c16-12-6-3-10(8-13(12)20(24)25)15(21)26-18-14(17)7-9-1-4-11(5-2-9)19(22)23/h1-6,8H,7H2,(H2,17,18).
What are the key properties of [[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate?
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate has a molecular weight of 378.73 g/mol, XLogP of 2.83, 6 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] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 3780137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).