3-amino-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide

C14H11ClN4O4 — CID 135683041

IUPAC3-amino-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESNc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C14H11ClN4O4/c15-10-4-9(13(20)12(6-10)19(22)23)7-17-18-14(21)8-2-1-3-11(16)5-8/h1-7,20H,16H2,(H,18,21)/b17-7+
InChIKeyQZVIDWMSDRPZAJ-REZTVBANSA-N
MW334.72 g/mol
LogP2.30
Rot. Bonds4

About 3-amino-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide

3-amino-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide (PubChem CID 135683041) has the molecular formula C14H11ClN4O4 and a molecular weight of 334.72 g/mol. Its IUPAC name is 3-amino-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-amino-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
PubChem CID135683041
Molecular FormulaC14H11ClN4O4
Molecular Weight334.72 g/mol
Exact Mass334.05
IUPAC Name3-amino-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
SMILESNc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/C14H11ClN4O4/c15-10-4-9(13(20)12(6-10)19(22)23)7-17-18-14(21)8-2-1-3-11(16)5-8/h1-7,20H,16H2,(H,18,21)/b17-7+
InChIKeyQZVIDWMSDRPZAJ-REZTVBANSA-N
XLogP2.30
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 3-amino-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide (CID 135683041) is 3-amino-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-amino-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 3-amino-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide is Nc1cccc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)c1.
What is the InChIKey of 3-amino-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
The InChIKey is QZVIDWMSDRPZAJ-REZTVBANSA-N. The full InChI is InChI=1S/C14H11ClN4O4/c15-10-4-9(13(20)12(6-10)19(22)23)7-17-18-14(21)8-2-1-3-11(16)5-8/h1-7,20H,16H2,(H,18,21)/b17-7+.
What are the key properties of 3-amino-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide?
3-amino-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide has a molecular weight of 334.72 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 135683041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).