5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate

C10H13ClN2O2 — CID 67983809

IUPAC5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate
SMILESNC(=O)C1NCCc2c(Cl)cccc21.O
InChIInChI=1S/C10H11ClN2O.H2O/c11-8-3-1-2-7-6(8)4-5-13-9(7)10(12)14;/h1-3,9,13H,4-5H2,(H2,12,14);1H2
InChIKeyVLVIBTVZSRZWIT-UHFFFAOYSA-N
MW228.68 g/mol
LogP0.19
Rot. Bonds1

About 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate

5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate (PubChem CID 67983809) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate.

Molecular Properties

Compound Name5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate
PubChem CID67983809
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate
SMILESNC(=O)C1NCCc2c(Cl)cccc21.O
InChIInChI=1S/C10H11ClN2O.H2O/c11-8-3-1-2-7-6(8)4-5-13-9(7)10(12)14;/h1-3,9,13H,4-5H2,(H2,12,14);1H2
InChIKeyVLVIBTVZSRZWIT-UHFFFAOYSA-N
XLogP0.19
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 54580972
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CID 10655298
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CID 69190096
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate?
The IUPAC name of 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate (CID 67983809) is 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate.
What is the SMILES notation for 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate?
The canonical SMILES for 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate is NC(=O)C1NCCc2c(Cl)cccc21.O.
What is the InChIKey of 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate?
The InChIKey is VLVIBTVZSRZWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O.H2O/c11-8-3-1-2-7-6(8)4-5-13-9(7)10(12)14;/h1-3,9,13H,4-5H2,(H2,12,14);1H2.
What are the key properties of 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate?
5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate has a molecular weight of 228.68 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrate is sourced from PubChem (CID 67983809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).