(3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile

C13H9ClN4 — CID 40578635

IUPAC(3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)[C@@H](C#N)Cc1cccc(Cl)c1
InChIInChI=1S/C13H9ClN4/c14-12-3-1-2-9(5-12)4-10(6-15)13(18)11(7-16)8-17/h1-3,5,10H,4,18H2/t10-/m1/s1
InChIKeyRIFQOTSUJSGVRK-SNVBAGLBSA-N
MW256.70 g/mol
LogP2.28
Rot. Bonds3

About (3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile

(3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile (PubChem CID 40578635) has the molecular formula C13H9ClN4 and a molecular weight of 256.70 g/mol. Its IUPAC name is (3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name(3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile
PubChem CID40578635
Molecular FormulaC13H9ClN4
Molecular Weight256.70 g/mol
Exact Mass256.05
IUPAC Name(3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile
SMILESN#CC(C#N)=C(N)[C@@H](C#N)Cc1cccc(Cl)c1
InChIInChI=1S/C13H9ClN4/c14-12-3-1-2-9(5-12)4-10(6-15)13(18)11(7-16)8-17/h1-3,5,10H,4,18H2/t10-/m1/s1
InChIKeyRIFQOTSUJSGVRK-SNVBAGLBSA-N
XLogP2.28
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-chlorophenyl)-2-cyanopropanoate
CID 15946426
3-(3-chlorophenyl)-2-cyano-N,N-dipropylpropanamide
CID 82139574
3-amino-1-(3-chlorophenyl)butan-2-ol
CID 82397554
2-[2-(3-chlorophenyl)-1-methoxyethylidene]propanedinitrile
CID 71605930
1-(3-chlorophenyl)pentane-2,3-diol
CID 103454691
1-chloro-3-(3-chloro-2-methylpropyl)benzene
CID 64665246
2-(3-chlorophenyl)-1-phenylethanamine;hydrochloride
CID 3052534
3-[(3-chlorophenyl)methyl]-4-methylpentan-2-ol
CID 62914608
methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
4-[(3-chlorophenyl)methylsulfanyl]butanenitrile
CID 82183074
2-(3-chlorophenyl)-1-(3,4-dimethoxyphenyl)ethanamine
CID 3052546
[C-[(3-chlorophenyl)methylsulfanyl]carbonimidoyl] thiocyanate
CID 88831384

Frequently Asked Questions

What is the IUPAC name of (3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile?
The IUPAC name of (3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile (CID 40578635) is (3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile.
What is the SMILES notation for (3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile?
The canonical SMILES for (3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile is N#CC(C#N)=C(N)[C@@H](C#N)Cc1cccc(Cl)c1.
What is the InChIKey of (3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile?
The InChIKey is RIFQOTSUJSGVRK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H9ClN4/c14-12-3-1-2-9(5-12)4-10(6-15)13(18)11(7-16)8-17/h1-3,5,10H,4,18H2/t10-/m1/s1.
What are the key properties of (3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile?
(3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile has a molecular weight of 256.70 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-amino-4-(3-chlorophenyl)but-1-ene-1,1,3-tricarbonitrile is sourced from PubChem (CID 40578635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).