[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate

C16H14ClN3O4 — CID 2876830

IUPAC[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate
SMILESNC(Cc1ccc(Cl)cc1)=NOC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClN3O4/c17-13-5-1-11(2-6-13)9-15(18)19-24-16(21)10-12-3-7-14(8-4-12)20(22)23/h1-8H,9-10H2,(H2,18,19)
InChIKeyTUGOZMRZIJMWAB-UHFFFAOYSA-N
MW347.76 g/mol
LogP2.85
Rot. Bonds6

About [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate

[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate (PubChem CID 2876830) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Name[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate
PubChem CID2876830
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate
SMILESNC(Cc1ccc(Cl)cc1)=NOC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H14ClN3O4/c17-13-5-1-11(2-6-13)9-15(18)19-24-16(21)10-12-3-7-14(8-4-12)20(22)23/h1-8H,9-10H2,(H2,18,19)
InChIKeyTUGOZMRZIJMWAB-UHFFFAOYSA-N
XLogP2.85
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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] benzoate
CID 5361930
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate
CID 2885591
[(Z)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 2-(4-bromophenoxy)acetate
CID 5348128
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate
CID 3780137
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate
CID 6378092
N'-[(4-nitrophenyl)methoxy]-2-phenylethanimidamide
CID 52530036
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate
CID 126182645
[(E)-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,5-ditert-butylbenzoate
CID 129395567
[(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] 3,4-dimethoxybenzoate
CID 2862123
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4,5-trimethoxybenzoate
CID 2913010

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate?
The IUPAC name of [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate (CID 2876830) is [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate.
What is the SMILES notation for [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate?
The canonical SMILES for [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate is NC(Cc1ccc(Cl)cc1)=NOC(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate?
The InChIKey is TUGOZMRZIJMWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c17-13-5-1-11(2-6-13)9-15(18)19-24-16(21)10-12-3-7-14(8-4-12)20(22)23/h1-8H,9-10H2,(H2,18,19).
What are the key properties of [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate?
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate has a molecular weight of 347.76 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate is sourced from PubChem (CID 2876830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).