3-(4-chloroanilino)-1-hydrazinyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C16H16ClN5 — CID 139267158

IUPAC3-(4-chloroanilino)-1-hydrazinyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(Nc2ccc(Cl)cc2)nc(NN)c2c1CCCC2
InChIInChI=1S/C16H16ClN5/c17-10-5-7-11(8-6-10)20-15-14(9-18)12-3-1-2-4-13(12)16(21-15)22-19/h5-8H,1-4,19H2,(H2,20,21,22)
InChIKeySVHPPYROEJRMFH-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.51
Rot. Bonds3

About 3-(4-chloroanilino)-1-hydrazinyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

3-(4-chloroanilino)-1-hydrazinyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 139267158) has the molecular formula C16H16ClN5 and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-hydrazinyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-hydrazinyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID139267158
Molecular FormulaC16H16ClN5
Molecular Weight313.79 g/mol
Exact Mass313.11
IUPAC Name3-(4-chloroanilino)-1-hydrazinyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(Nc2ccc(Cl)cc2)nc(NN)c2c1CCCC2
InChIInChI=1S/C16H16ClN5/c17-10-5-7-11(8-6-10)20-15-14(9-18)12-3-1-2-4-13(12)16(21-15)22-19/h5-8H,1-4,19H2,(H2,20,21,22)
InChIKeySVHPPYROEJRMFH-UHFFFAOYSA-N
XLogP3.51
TPSA86.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-(4-chlorophenyl)-6-hydrazinylpyridin-2-amine
CID 102762339
2-(4-chloroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 54944869
4-[(4-hydrazinyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)amino]benzonitrile
CID 94672708
4-(4-chlorophenyl)-2-(methylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 56933567
3-anilino-1-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 139267293
N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 172636407
(8E)-2-(3-chloroanilino)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-6,7-dihydro-5H-quinoline-3-carbonitrile
CID 122214384
N-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 3969145
1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea
CID 3005174
2-(3-chloro-4-methylanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 55195359
4,6-dimethyl-2-(4-propan-2-ylanilino)pyridine-3-carbonitrile
CID 60710577
5-chloro-6-(4-chloroanilino)pyridine-3-carbonitrile
CID 69074354

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-hydrazinyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 3-(4-chloroanilino)-1-hydrazinyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 139267158) is 3-(4-chloroanilino)-1-hydrazinyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 3-(4-chloroanilino)-1-hydrazinyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 3-(4-chloroanilino)-1-hydrazinyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is N#Cc1c(Nc2ccc(Cl)cc2)nc(NN)c2c1CCCC2.
What is the InChIKey of 3-(4-chloroanilino)-1-hydrazinyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is SVHPPYROEJRMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5/c17-10-5-7-11(8-6-10)20-15-14(9-18)12-3-1-2-4-13(12)16(21-15)22-19/h5-8H,1-4,19H2,(H2,20,21,22).
What are the key properties of 3-(4-chloroanilino)-1-hydrazinyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
3-(4-chloroanilino)-1-hydrazinyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 313.79 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-hydrazinyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 139267158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).