[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate

C14H9Cl2N3O4 — CID 2937034

IUPAC[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
SMILESNC(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl2N3O4/c15-9-3-6-11(12(16)7-9)13(17)18-23-14(20)8-1-4-10(5-2-8)19(21)22/h1-7H,(H2,17,18)
InChIKeyQUPPYEPFIWLAMR-UHFFFAOYSA-N
MW354.15 g/mol
LogP3.38
Rot. Bonds4

About [[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate

[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate (PubChem CID 2937034) has the molecular formula C14H9Cl2N3O4 and a molecular weight of 354.15 g/mol. Its IUPAC name is [[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate.

Molecular Properties

Compound Name[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
PubChem CID2937034
Molecular FormulaC14H9Cl2N3O4
Molecular Weight354.15 g/mol
Exact Mass353.00
IUPAC Name[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
SMILESNC(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H9Cl2N3O4/c15-9-3-6-11(12(16)7-9)13(17)18-23-14(20)8-1-4-10(5-2-8)19(21)22/h1-7H,(H2,17,18)
InChIKeyQUPPYEPFIWLAMR-UHFFFAOYSA-N
XLogP3.38
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 53.38
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)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19292107
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 19297987
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 19293781
[(Z)-(2,4-dichlorophenyl)methylideneamino] 4-nitrobenzoate
CID 6025983
[[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate
CID 2974990
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-diethoxybenzoate
CID 19292090
2,4-dichloro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3591876
[[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate
CID 2952849
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,4-dichlorobenzoyl)amino]benzoate
CID 1216559
[[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate
CID 2961086
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(4-nitropyrazol-1-yl)butanoate
CID 19293822
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dichlorobenzoate
CID 5349145

Frequently Asked Questions

What is the IUPAC name of [[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate?
The IUPAC name of [[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate (CID 2937034) is [[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate.
What is the SMILES notation for [[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate?
The canonical SMILES for [[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate is NC(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate?
The InChIKey is QUPPYEPFIWLAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O4/c15-9-3-6-11(12(16)7-9)13(17)18-23-14(20)8-1-4-10(5-2-8)19(21)22/h1-7H,(H2,17,18).
What are the key properties of [[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate?
[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate has a molecular weight of 354.15 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate is sourced from PubChem (CID 2937034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).