[[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate

C15H10Cl3N3O4 — CID 2974990

IUPAC[[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate
SMILESNC(Cc1ccc(Cl)cc1Cl)=NOC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H10Cl3N3O4/c16-9-2-1-8(12(17)6-9)5-14(19)20-25-15(22)11-4-3-10(21(23)24)7-13(11)18/h1-4,6-7H,5H2,(H2,19,20)
InChIKeySZMBIVLRQPGWNH-UHFFFAOYSA-N
MW402.62 g/mol
LogP4.23
Rot. Bonds5

About [[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate

[[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate (PubChem CID 2974990) has the molecular formula C15H10Cl3N3O4 and a molecular weight of 402.62 g/mol. Its IUPAC name is [[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate
PubChem CID2974990
Molecular FormulaC15H10Cl3N3O4
Molecular Weight402.62 g/mol
Exact Mass400.97
IUPAC Name[[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate
SMILESNC(Cc1ccc(Cl)cc1Cl)=NOC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H10Cl3N3O4/c16-9-2-1-8(12(17)6-9)5-14(19)20-25-15(22)11-4-3-10(21(23)24)7-13(11)18/h1-4,6-7H,5H2,(H2,19,20)
InChIKeySZMBIVLRQPGWNH-UHFFFAOYSA-N
XLogP4.23
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.23
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

[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
CID 2937034
2-(4-chlorophenoxy)ethyl 2-chloro-4-nitrobenzoate
CID 2616434
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
[[1-amino-2-(4-chlorophenyl)ethylidene]amino] 2-(4-nitrophenyl)acetate
CID 2876830
[4-chloro-2-[2-(2-chloro-4-nitrophenyl)acetyl]phenoxy]methyl acetate
CID 161157264
(3-nitrophenyl)methyl 2-(2,4-dichlorophenyl)acetate
CID 4165580
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-chloro-3-nitrobenzoate
CID 3780137
[[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] cyclohexanecarboxylate
CID 3130760
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate
CID 7769380
[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate
CID 5332695
2-(2,4-dichlorophenyl)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 112771738

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate?
The IUPAC name of [[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate (CID 2974990) is [[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate is NC(Cc1ccc(Cl)cc1Cl)=NOC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate?
The InChIKey is SZMBIVLRQPGWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3N3O4/c16-9-2-1-8(12(17)6-9)5-14(19)20-25-15(22)11-4-3-10(21(23)24)7-13(11)18/h1-4,6-7H,5H2,(H2,19,20).
What are the key properties of [[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate?
[[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate has a molecular weight of 402.62 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2974990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).