4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine

C11H8ClN — CID 130222895

IUPAC4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine
SMILES[H]/N=C/C(=C)C#Cc1cccc(Cl)c1
InChIInChI=1S/C11H8ClN/c1-9(8-13)5-6-10-3-2-4-11(12)7-10/h2-4,7-8,13H,1H2/b13-8+
InChIKeySFVTUZZUEHMBQW-MDWZMJQESA-N
MW189.64 g/mol
LogP2.90
Rot. Bonds1

About 4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine

4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine (PubChem CID 130222895) has the molecular formula C11H8ClN and a molecular weight of 189.64 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine
PubChem CID130222895
Molecular FormulaC11H8ClN
Molecular Weight189.64 g/mol
Exact Mass189.03
IUPAC Name4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine
SMILES[H]/N=C/C(=C)C#Cc1cccc(Cl)c1
InChIInChI=1S/C11H8ClN/c1-9(8-13)5-6-10-3-2-4-11(12)7-10/h2-4,7-8,13H,1H2/b13-8+
InChIKeySFVTUZZUEHMBQW-MDWZMJQESA-N
XLogP2.90
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine with MolForge

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

Launch Full Analysis

Related Compounds

3-(3-chlorophenyl)prop-2-ynamide
CID 22355190
3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride
CID 67048219
1-chloro-3-[3-(4-fluorophenyl)prop-1-ynyl]benzene
CID 135037434
4-[4-(3-chlorophenyl)buta-1,3-diynyl]benzonitrile
CID 71697683
2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655
1-chloro-3-[2-[2-(2-methylprop-1-enyl)phenyl]ethynyl]benzene
CID 172638931
1-(3-azidoprop-1-ynyl)-3-chlorobenzene
CID 150387081
2-(3-chlorophenyl)-2-methylpropan-1-imine
CID 123713215
4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
CID 90548493
1-(3-chlorophenyl)ethenamine
CID 144912576
4-[2-(3-chlorophenyl)ethynyl]piperidin-4-ol
CID 59830226
5-[2-(3-chlorophenyl)ethynyl]pyrimidine-2-carboxylic acid
CID 90102723

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine?
The IUPAC name of 4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine (CID 130222895) is 4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine.
What is the SMILES notation for 4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine?
The canonical SMILES for 4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine is [H]/N=C/C(=C)C#Cc1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine?
The InChIKey is SFVTUZZUEHMBQW-MDWZMJQESA-N. The full InChI is InChI=1S/C11H8ClN/c1-9(8-13)5-6-10-3-2-4-11(12)7-10/h2-4,7-8,13H,1H2/b13-8+.
What are the key properties of 4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine?
4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine has a molecular weight of 189.64 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-methylidenebut-3-yn-1-imine is sourced from PubChem (CID 130222895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).