4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one

C9H13N3O — CID 83584554

IUPAC4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one
SMILESNCc1c2c(n[nH]c1=O)CCCC2
InChIInChI=1S/C9H13N3O/c10-5-7-6-3-1-2-4-8(6)11-12-9(7)13/h1-5,10H2,(H,12,13)
InChIKeyDHIKVGCSCXTXJK-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.11
Rot. Bonds1

About 4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one

4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one (PubChem CID 83584554) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one
PubChem CID83584554
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one
SMILESNCc1c2c(n[nH]c1=O)CCCC2
InChIInChI=1S/C9H13N3O/c10-5-7-6-3-1-2-4-8(6)11-12-9(7)13/h1-5,10H2,(H,12,13)
InChIKeyDHIKVGCSCXTXJK-UHFFFAOYSA-N
XLogP0.11
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
The IUPAC name of 4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one (CID 83584554) is 4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one.
What is the SMILES notation for 4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
The canonical SMILES for 4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one is NCc1c2c(n[nH]c1=O)CCCC2.
What is the InChIKey of 4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
The InChIKey is DHIKVGCSCXTXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c10-5-7-6-3-1-2-4-8(6)11-12-9(7)13/h1-5,10H2,(H,12,13).
What are the key properties of 4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one?
4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one has a molecular weight of 179.22 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-5,6,7,8-tetrahydro-2H-cinnolin-3-one is sourced from PubChem (CID 83584554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).