3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide

C10H10ClN3 — CID 90755673

IUPAC3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide
SMILESC/C(=N\C#N)C(C)c1ccc(Cl)nc1
InChIInChI=1S/C10H10ClN3/c1-7(8(2)14-6-12)9-3-4-10(11)13-5-9/h3-5,7H,1-2H3/b14-8+
InChIKeyBPKFXTAGMJOJDP-RIYZIHGNSA-N
MW207.66 g/mol
LogP2.78
Rot. Bonds2

About 3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide

3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide (PubChem CID 90755673) has the molecular formula C10H10ClN3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide
PubChem CID90755673
Molecular FormulaC10H10ClN3
Molecular Weight207.66 g/mol
Exact Mass207.06
IUPAC Name3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide
SMILESC/C(=N\C#N)C(C)c1ccc(Cl)nc1
InChIInChI=1S/C10H10ClN3/c1-7(8(2)14-6-12)9-3-4-10(11)13-5-9/h3-5,7H,1-2H3/b14-8+
InChIKeyBPKFXTAGMJOJDP-RIYZIHGNSA-N
XLogP2.78
TPSA49.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide?
The IUPAC name of 3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide (CID 90755673) is 3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide is C/C(=N\C#N)C(C)c1ccc(Cl)nc1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide?
The InChIKey is BPKFXTAGMJOJDP-RIYZIHGNSA-N. The full InChI is InChI=1S/C10H10ClN3/c1-7(8(2)14-6-12)9-3-4-10(11)13-5-9/h3-5,7H,1-2H3/b14-8+.
What are the key properties of 3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide?
3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide has a molecular weight of 207.66 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)butan-2-ylidenecyanamide is sourced from PubChem (CID 90755673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).