2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C18H17ClN4O2 — CID 3255837

IUPAC2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCC1CCc2nc(N)c(C#N)c(-c3cc([N+](=O)[O-])ccc3Cl)c2C1
InChIInChI=1S/C18H17ClN4O2/c1-2-10-3-6-16-13(7-10)17(14(9-20)18(21)22-16)12-8-11(23(24)25)4-5-15(12)19/h4-5,8,10H,2-3,6-7H2,1H3,(H2,21,22)
InChIKeyLLJUQSFFUUFWEK-UHFFFAOYSA-N
MW356.81 g/mol
LogP4.28
Rot. Bonds3

About 2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3255837) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3255837
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC Name2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCC1CCc2nc(N)c(C#N)c(-c3cc([N+](=O)[O-])ccc3Cl)c2C1
InChIInChI=1S/C18H17ClN4O2/c1-2-10-3-6-16-13(7-10)17(14(9-20)18(21)22-16)12-8-11(23(24)25)4-5-15(12)19/h4-5,8,10H,2-3,6-7H2,1H3,(H2,21,22)
InChIKeyLLJUQSFFUUFWEK-UHFFFAOYSA-N
XLogP4.28
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(2,3-dichlorophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3255832
2-amino-6-ethyl-4-(4-methylsulfanylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3252807
2-amino-4-(3-bromo-4-fluorophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3253007
2-amino-6-ethyl-4-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3255838
2-amino-4-(3-nitrophenyl)-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3291010
2-amino-4-(2-nitrophenyl)-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3293332
acetic acid;2,6-diamino-4-(6-chloro-1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 171709057
2-amino-4-(2-ethoxyphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3277774
2-amino-4-(4-ethylphenyl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3277965
2-amino-4-(3-methylthiophen-2-yl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3285100
2-amino-4-(2-chloro-5-nitrophenyl)-6-(2-methylphenyl)pyridine-3-carbonitrile
CID 5230675
2-amino-4-(4-bromothiophen-2-yl)-6-propyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3285102

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3255837) is 2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CCC1CCc2nc(N)c(C#N)c(-c3cc([N+](=O)[O-])ccc3Cl)c2C1.
What is the InChIKey of 2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is LLJUQSFFUUFWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-2-10-3-6-16-13(7-10)17(14(9-20)18(21)22-16)12-8-11(23(24)25)4-5-15(12)19/h4-5,8,10H,2-3,6-7H2,1H3,(H2,21,22).
What are the key properties of 2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 356.81 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-chloro-5-nitrophenyl)-6-ethyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3255837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).