N-(4-chloro-2-methylanilino)-2-oxopropanimidoyl cyanide

C11H10ClN3O — CID 23274364

IUPACN-(4-chloro-2-methylanilino)-2-oxopropanimidoyl cyanide
SMILESCC(=O)C(C#N)=NNc1ccc(Cl)cc1C
InChIInChI=1S/C11H10ClN3O/c1-7-5-9(12)3-4-10(7)14-15-11(6-13)8(2)16/h3-5,14H,1-2H3
InChIKeyBNSKXBBPGRMUSV-UHFFFAOYSA-N
MW235.67 g/mol
LogP2.53
Rot. Bonds3

About N-(4-chloro-2-methylanilino)-2-oxopropanimidoyl cyanide

N-(4-chloro-2-methylanilino)-2-oxopropanimidoyl cyanide (PubChem CID 23274364) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is N-(4-chloro-2-methylanilino)-2-oxopropanimidoyl cyanide.

Molecular Properties

Compound NameN-(4-chloro-2-methylanilino)-2-oxopropanimidoyl cyanide
PubChem CID23274364
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC NameN-(4-chloro-2-methylanilino)-2-oxopropanimidoyl cyanide
SMILESCC(=O)C(C#N)=NNc1ccc(Cl)cc1C
InChIInChI=1S/C11H10ClN3O/c1-7-5-9(12)3-4-10(7)14-15-11(6-13)8(2)16/h3-5,14H,1-2H3
InChIKeyBNSKXBBPGRMUSV-UHFFFAOYSA-N
XLogP2.53
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 52.53
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-(4-chloro-2-methylanilino)-2-oxopropanimidoyl cyanide?
The IUPAC name of N-(4-chloro-2-methylanilino)-2-oxopropanimidoyl cyanide (CID 23274364) is N-(4-chloro-2-methylanilino)-2-oxopropanimidoyl cyanide.
What is the SMILES notation for N-(4-chloro-2-methylanilino)-2-oxopropanimidoyl cyanide?
The canonical SMILES for N-(4-chloro-2-methylanilino)-2-oxopropanimidoyl cyanide is CC(=O)C(C#N)=NNc1ccc(Cl)cc1C.
What is the InChIKey of N-(4-chloro-2-methylanilino)-2-oxopropanimidoyl cyanide?
The InChIKey is BNSKXBBPGRMUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-7-5-9(12)3-4-10(7)14-15-11(6-13)8(2)16/h3-5,14H,1-2H3.
What are the key properties of N-(4-chloro-2-methylanilino)-2-oxopropanimidoyl cyanide?
N-(4-chloro-2-methylanilino)-2-oxopropanimidoyl cyanide has a molecular weight of 235.67 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylanilino)-2-oxopropanimidoyl cyanide is sourced from PubChem (CID 23274364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).