N-(2-chloroanilino)-2-oxopropanimidoyl cyanide

C10H8ClN3O — CID 830619

IUPACN-(2-chloroanilino)-2-oxopropanimidoyl cyanide
SMILESCC(=O)C(C#N)=NNc1ccccc1Cl
InChIInChI=1S/C10H8ClN3O/c1-7(15)10(6-12)14-13-9-5-3-2-4-8(9)11/h2-5,13H,1H3
InChIKeyBTRISZXAHJATIP-UHFFFAOYSA-N
MW221.65 g/mol
LogP2.22
Rot. Bonds3

About N-(2-chloroanilino)-2-oxopropanimidoyl cyanide

N-(2-chloroanilino)-2-oxopropanimidoyl cyanide (PubChem CID 830619) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is N-(2-chloroanilino)-2-oxopropanimidoyl cyanide.

Molecular Properties

Compound NameN-(2-chloroanilino)-2-oxopropanimidoyl cyanide
PubChem CID830619
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC NameN-(2-chloroanilino)-2-oxopropanimidoyl cyanide
SMILESCC(=O)C(C#N)=NNc1ccccc1Cl
InChIInChI=1S/C10H8ClN3O/c1-7(15)10(6-12)14-13-9-5-3-2-4-8(9)11/h2-5,13H,1H3
InChIKeyBTRISZXAHJATIP-UHFFFAOYSA-N
XLogP2.22
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-chloroanilino)-2-oxopropanimidoyl cyanide?
The IUPAC name of N-(2-chloroanilino)-2-oxopropanimidoyl cyanide (CID 830619) is N-(2-chloroanilino)-2-oxopropanimidoyl cyanide.
What is the SMILES notation for N-(2-chloroanilino)-2-oxopropanimidoyl cyanide?
The canonical SMILES for N-(2-chloroanilino)-2-oxopropanimidoyl cyanide is CC(=O)C(C#N)=NNc1ccccc1Cl.
What is the InChIKey of N-(2-chloroanilino)-2-oxopropanimidoyl cyanide?
The InChIKey is BTRISZXAHJATIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O/c1-7(15)10(6-12)14-13-9-5-3-2-4-8(9)11/h2-5,13H,1H3.
What are the key properties of N-(2-chloroanilino)-2-oxopropanimidoyl cyanide?
N-(2-chloroanilino)-2-oxopropanimidoyl cyanide has a molecular weight of 221.65 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroanilino)-2-oxopropanimidoyl cyanide is sourced from PubChem (CID 830619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).