N-(2-acetyl-4-chlorophenyl)-N,N'-diaminomethanimidamide

C9H11ClN4O — CID 176973944

IUPACN-(2-acetyl-4-chlorophenyl)-N,N'-diaminomethanimidamide
SMILESCC(=O)c1cc(Cl)ccc1N(N)/C=N\N
InChIInChI=1S/C9H11ClN4O/c1-6(15)8-4-7(10)2-3-9(8)14(12)5-13-11/h2-5H,11-12H2,1H3/b13-5-
InChIKeyPMESEEPKPOBRMC-ACAGNQJTSA-N
MW226.67 g/mol
LogP1.12
Rot. Bonds3

About N-(2-acetyl-4-chlorophenyl)-N,N'-diaminomethanimidamide

N-(2-acetyl-4-chlorophenyl)-N,N'-diaminomethanimidamide (PubChem CID 176973944) has the molecular formula C9H11ClN4O and a molecular weight of 226.67 g/mol. Its IUPAC name is N-(2-acetyl-4-chlorophenyl)-N,N'-diaminomethanimidamide.

Molecular Properties

Compound NameN-(2-acetyl-4-chlorophenyl)-N,N'-diaminomethanimidamide
PubChem CID176973944
Molecular FormulaC9H11ClN4O
Molecular Weight226.67 g/mol
Exact Mass226.06
IUPAC NameN-(2-acetyl-4-chlorophenyl)-N,N'-diaminomethanimidamide
SMILESCC(=O)c1cc(Cl)ccc1N(N)/C=N\N
InChIInChI=1S/C9H11ClN4O/c1-6(15)8-4-7(10)2-3-9(8)14(12)5-13-11/h2-5H,11-12H2,1H3/b13-5-
InChIKeyPMESEEPKPOBRMC-ACAGNQJTSA-N
XLogP1.12
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.67
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-(2-acetyl-4-chlorophenyl)-N,N'-diaminomethanimidamide?
The IUPAC name of N-(2-acetyl-4-chlorophenyl)-N,N'-diaminomethanimidamide (CID 176973944) is N-(2-acetyl-4-chlorophenyl)-N,N'-diaminomethanimidamide.
What is the SMILES notation for N-(2-acetyl-4-chlorophenyl)-N,N'-diaminomethanimidamide?
The canonical SMILES for N-(2-acetyl-4-chlorophenyl)-N,N'-diaminomethanimidamide is CC(=O)c1cc(Cl)ccc1N(N)/C=N\N.
What is the InChIKey of N-(2-acetyl-4-chlorophenyl)-N,N'-diaminomethanimidamide?
The InChIKey is PMESEEPKPOBRMC-ACAGNQJTSA-N. The full InChI is InChI=1S/C9H11ClN4O/c1-6(15)8-4-7(10)2-3-9(8)14(12)5-13-11/h2-5H,11-12H2,1H3/b13-5-.
What are the key properties of N-(2-acetyl-4-chlorophenyl)-N,N'-diaminomethanimidamide?
N-(2-acetyl-4-chlorophenyl)-N,N'-diaminomethanimidamide has a molecular weight of 226.67 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-4-chlorophenyl)-N,N'-diaminomethanimidamide is sourced from PubChem (CID 176973944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).