[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate

C14H10ClN3O4 — CID 5332695

IUPAC[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate
SMILESN/C(=N\OC(=O)c1ccccc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClN3O4/c15-12-7-2-1-6-11(12)14(19)22-17-13(16)9-4-3-5-10(8-9)18(20)21/h1-8H,(H2,16,17)
InChIKeyXEJPUTVMAYCWFS-UHFFFAOYSA-N
MW319.70 g/mol
LogP2.73
Rot. Bonds4

About [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate

[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate (PubChem CID 5332695) has the molecular formula C14H10ClN3O4 and a molecular weight of 319.70 g/mol. Its IUPAC name is [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate
PubChem CID5332695
Molecular FormulaC14H10ClN3O4
Molecular Weight319.70 g/mol
Exact Mass319.04
IUPAC Name[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate
SMILESN/C(=N\OC(=O)c1ccccc1Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClN3O4/c15-12-7-2-1-6-11(12)14(19)22-17-13(16)9-4-3-5-10(8-9)18(20)21/h1-8H,(H2,16,17)
InChIKeyXEJPUTVMAYCWFS-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

[[amino-(3-nitrophenyl)methylidene]amino] 2-bromobenzoate
CID 2841936
[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911415
[[amino-(3-nitrophenyl)methylidene]amino] 2-(2-chlorophenoxy)acetate
CID 2869264
[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
CID 4543476
[[amino-(3-nitrophenyl)methylidene]amino] 4-acetyloxybenzoate
CID 2977145
N'-bromo-3-nitrobenzenecarboximidamide
CID 134988255
[(Z)-[amino-(4-chlorophenyl)methylidene]amino] 2-nitrobenzoate
CID 5343195
N'-amino-3-nitrobenzenecarboximidamide;hydrochloride
CID 87664105
[(E)-[amino-(3-nitrophenyl)methylidene]amino] (2S)-2-(2-methylphenoxy)propanoate
CID 6851021
benzamido 2-chloro-4-nitrobenzoate
CID 59855635
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
[(E)-[amino-(3-nitrophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate
CID 6034101

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate?
The IUPAC name of [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate (CID 5332695) is [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate.
What is the SMILES notation for [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate?
The canonical SMILES for [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate is N/C(=N\OC(=O)c1ccccc1Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate?
The InChIKey is XEJPUTVMAYCWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O4/c15-12-7-2-1-6-11(12)14(19)22-17-13(16)9-4-3-5-10(8-9)18(20)21/h1-8H,(H2,16,17).
What are the key properties of [(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate?
[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate 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-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate is sourced from PubChem (CID 5332695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).