4-[(1-amino-2-chloroethylidene)amino]benzamide

C9H10ClN3O — CID 169369705

IUPAC4-[(1-amino-2-chloroethylidene)amino]benzamide
SMILESNC(=O)c1ccc(/N=C(/N)CCl)cc1
InChIInChI=1S/C9H10ClN3O/c10-5-8(11)13-7-3-1-6(2-4-7)9(12)14/h1-4H,5H2,(H2,11,13)(H2,12,14)
InChIKeyJPPNBDKUQDDXBM-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.01
Rot. Bonds3

About 4-[(1-amino-2-chloroethylidene)amino]benzamide

4-[(1-amino-2-chloroethylidene)amino]benzamide (PubChem CID 169369705) has the molecular formula C9H10ClN3O and a molecular weight of 211.65 g/mol. Its IUPAC name is 4-[(1-amino-2-chloroethylidene)amino]benzamide.

Molecular Properties

Compound Name4-[(1-amino-2-chloroethylidene)amino]benzamide
PubChem CID169369705
Molecular FormulaC9H10ClN3O
Molecular Weight211.65 g/mol
Exact Mass211.05
IUPAC Name4-[(1-amino-2-chloroethylidene)amino]benzamide
SMILESNC(=O)c1ccc(/N=C(/N)CCl)cc1
InChIInChI=1S/C9H10ClN3O/c10-5-8(11)13-7-3-1-6(2-4-7)9(12)14/h1-4H,5H2,(H2,11,13)(H2,12,14)
InChIKeyJPPNBDKUQDDXBM-UHFFFAOYSA-N
XLogP1.01
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]benzamide?
The IUPAC name of 4-[(1-amino-2-chloroethylidene)amino]benzamide (CID 169369705) is 4-[(1-amino-2-chloroethylidene)amino]benzamide.
What is the SMILES notation for 4-[(1-amino-2-chloroethylidene)amino]benzamide?
The canonical SMILES for 4-[(1-amino-2-chloroethylidene)amino]benzamide is NC(=O)c1ccc(/N=C(/N)CCl)cc1.
What is the InChIKey of 4-[(1-amino-2-chloroethylidene)amino]benzamide?
The InChIKey is JPPNBDKUQDDXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O/c10-5-8(11)13-7-3-1-6(2-4-7)9(12)14/h1-4H,5H2,(H2,11,13)(H2,12,14).
What are the key properties of 4-[(1-amino-2-chloroethylidene)amino]benzamide?
4-[(1-amino-2-chloroethylidene)amino]benzamide has a molecular weight of 211.65 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-2-chloroethylidene)amino]benzamide is sourced from PubChem (CID 169369705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).