[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate

C15H11Cl2N3O4 — CID 19292107

IUPAC[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)O/N=C(\N)c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11Cl2N3O4/c1-8-2-3-9(6-13(8)20(22)23)15(21)24-19-14(18)11-5-4-10(16)7-12(11)17/h2-7H,1H3,(H2,18,19)
InChIKeyHQUYRBHNORZSEW-UHFFFAOYSA-N
MW368.18 g/mol
LogP3.69
Rot. Bonds4

About [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate

[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate (PubChem CID 19292107) has the molecular formula C15H11Cl2N3O4 and a molecular weight of 368.18 g/mol. Its IUPAC name is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
PubChem CID19292107
Molecular FormulaC15H11Cl2N3O4
Molecular Weight368.18 g/mol
Exact Mass367.01
IUPAC Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
SMILESCc1ccc(C(=O)O/N=C(\N)c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11Cl2N3O4/c1-8-2-3-9(6-13(8)20(22)23)15(21)24-19-14(18)11-5-4-10(16)7-12(11)17/h2-7H,1H3,(H2,18,19)
InChIKeyHQUYRBHNORZSEW-UHFFFAOYSA-N
XLogP3.69
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 53.69
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
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19289947
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 19293781
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-diethoxybenzoate
CID 19292090
(4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate
CID 19172641
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629700
[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911415
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-methyl-4-nitrobenzoate
CID 17019789
[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate
CID 5343195
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dichlorobenzoate
CID 5349145
ethane;4-methyl-3-nitrobenzamide
CID 143806264

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate?
The IUPAC name of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate (CID 19292107) is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate is Cc1ccc(C(=O)O/N=C(\N)c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate?
The InChIKey is HQUYRBHNORZSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O4/c1-8-2-3-9(6-13(8)20(22)23)15(21)24-19-14(18)11-5-4-10(16)7-12(11)17/h2-7H,1H3,(H2,18,19).
What are the key properties of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate?
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate has a molecular weight of 368.18 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 19292107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).