4-(4-amino-2-chlorophenyl)but-3-ynenitrile

C10H7ClN2 — CID 170474486

IUPAC4-(4-amino-2-chlorophenyl)but-3-ynenitrile
SMILESN#CCC#Cc1ccc(N)cc1Cl
InChIInChI=1S/C10H7ClN2/c11-10-7-9(13)5-4-8(10)3-1-2-6-12/h4-5,7H,2,13H2
InChIKeyZMUPFLNKIVUMGY-UHFFFAOYSA-N
MW190.63 g/mol
LogP2.19
Rot. Bonds

About 4-(4-amino-2-chlorophenyl)but-3-ynenitrile

4-(4-amino-2-chlorophenyl)but-3-ynenitrile (PubChem CID 170474486) has the molecular formula C10H7ClN2 and a molecular weight of 190.63 g/mol. Its IUPAC name is 4-(4-amino-2-chlorophenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(4-amino-2-chlorophenyl)but-3-ynenitrile
PubChem CID170474486
Molecular FormulaC10H7ClN2
Molecular Weight190.63 g/mol
Exact Mass190.03
IUPAC Name4-(4-amino-2-chlorophenyl)but-3-ynenitrile
SMILESN#CCC#Cc1ccc(N)cc1Cl
InChIInChI=1S/C10H7ClN2/c11-10-7-9(13)5-4-8(10)3-1-2-6-12/h4-5,7H,2,13H2
InChIKeyZMUPFLNKIVUMGY-UHFFFAOYSA-N
XLogP2.19
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile
CID 170474857
4-amino-2-chlorobenzonitrile;ethane
CID 144555120
4-(4-amino-2-chloro-3-fluorophenyl)but-3-ynenitrile
CID 170474867
4-(2-amino-4-methylphenyl)but-3-ynenitrile
CID 170474526
4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile
CID 170474996
4-(2-aminophenyl)but-3-ynenitrile
CID 91875015
3-amino-4-(3-cyanoprop-1-ynyl)benzoic acid
CID 170475243
4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-ynenitrile
CID 170475473
methyl 3-(4-amino-2-chlorophenyl)prop-2-ynoate
CID 165458914
3-(4-bromobut-1-ynyl)-4-chloroaniline
CID 170465757
4-(2,3-dichloro-4-pyridinyl)but-3-ynenitrile
CID 170475879
4-(4-chloro-3-hydroxyphenyl)but-3-ynenitrile
CID 170474402

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-chlorophenyl)but-3-ynenitrile?
The IUPAC name of 4-(4-amino-2-chlorophenyl)but-3-ynenitrile (CID 170474486) is 4-(4-amino-2-chlorophenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(4-amino-2-chlorophenyl)but-3-ynenitrile?
The canonical SMILES for 4-(4-amino-2-chlorophenyl)but-3-ynenitrile is N#CCC#Cc1ccc(N)cc1Cl.
What is the InChIKey of 4-(4-amino-2-chlorophenyl)but-3-ynenitrile?
The InChIKey is ZMUPFLNKIVUMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2/c11-10-7-9(13)5-4-8(10)3-1-2-6-12/h4-5,7H,2,13H2.
What are the key properties of 4-(4-amino-2-chlorophenyl)but-3-ynenitrile?
4-(4-amino-2-chlorophenyl)but-3-ynenitrile has a molecular weight of 190.63 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-chlorophenyl)but-3-ynenitrile is sourced from PubChem (CID 170474486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).