3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile

C10H10ClN3 — CID 82611386

IUPAC3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile
SMILESN#Cc1c(N)c(Cl)nc2c1CCCC2
InChIInChI=1S/C10H10ClN3/c11-10-9(13)7(5-12)6-3-1-2-4-8(6)14-10/h1-4,13H2
InChIKeyCECRXGMYXDQPON-UHFFFAOYSA-N
MW207.66 g/mol
LogP2.07
Rot. Bonds

About 3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile

3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile (PubChem CID 82611386) has the molecular formula C10H10ClN3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile
PubChem CID82611386
Molecular FormulaC10H10ClN3
Molecular Weight207.66 g/mol
Exact Mass207.06
IUPAC Name3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile
SMILESN#Cc1c(N)c(Cl)nc2c1CCCC2
InChIInChI=1S/C10H10ClN3/c11-10-9(13)7(5-12)6-3-1-2-4-8(6)14-10/h1-4,13H2
InChIKeyCECRXGMYXDQPON-UHFFFAOYSA-N
XLogP2.07
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile?
The IUPAC name of 3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile (CID 82611386) is 3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile.
What is the SMILES notation for 3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile?
The canonical SMILES for 3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile is N#Cc1c(N)c(Cl)nc2c1CCCC2.
What is the InChIKey of 3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile?
The InChIKey is CECRXGMYXDQPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3/c11-10-9(13)7(5-12)6-3-1-2-4-8(6)14-10/h1-4,13H2.
What are the key properties of 3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile?
3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile has a molecular weight of 207.66 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile is sourced from PubChem (CID 82611386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).