[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate

C14H10ClN3O4 — CID 5343195

IUPAC[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate
SMILESN/C(=N\OC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN3O4/c15-10-7-5-9(6-8-10)13(16)17-22-14(19)11-3-1-2-4-12(11)18(20)21/h1-8H,(H2,16,17)
InChIKeyRFEPLRHIJZIJIJ-UHFFFAOYSA-N
MW319.70 g/mol
LogP2.73
Rot. Bonds4

About [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate

[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate (PubChem CID 5343195) has the molecular formula C14H10ClN3O4 and a molecular weight of 319.70 g/mol. Its IUPAC name is [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate
PubChem CID5343195
Molecular FormulaC14H10ClN3O4
Molecular Weight319.70 g/mol
Exact Mass319.04
IUPAC Name[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate
SMILESN/C(=N\OC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C14H10ClN3O4/c15-10-7-5-9(6-8-10)13(16)17-22-14(19)11-3-1-2-4-12(11)18(20)21/h1-8H,(H2,16,17)
InChIKeyRFEPLRHIJZIJIJ-UHFFFAOYSA-N
XLogP2.73
TPSA107.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 52.73
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

(4-chlorophenyl) 2-nitrobenzoate
CID 914136
acetamide;(4-chlorophenyl)-(2-nitrophenyl)methanone
CID 70358542
[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate
CID 5332695
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19289947
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
[[amino-(4-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate
CID 2903183
[(E)-[amino-(5-nitro-1,3-thiazol-2-yl)methylidene]amino] 4-chlorobenzoate
CID 6375789
[[amino-(4-bromophenyl)methylidene]amino] 4-chlorobenzoate
CID 2869302
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
[[amino-(4-chlorophenyl)methylidene]amino] 4-iodobenzoate
CID 2890265
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 4-chlorobenzoate
CID 19292058
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19292107

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate?
The IUPAC name of [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate (CID 5343195) is [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate.
What is the SMILES notation for [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate?
The canonical SMILES for [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate is N/C(=N\OC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate?
The InChIKey is RFEPLRHIJZIJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O4/c15-10-7-5-9(6-8-10)13(16)17-22-14(19)11-3-1-2-4-12(11)18(20)21/h1-8H,(H2,16,17).
What are the key properties of [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate?
[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate has a molecular weight of 319.70 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate is sourced from PubChem (CID 5343195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).