5-(1,2-diaminoethyl)-3-methyl-1H-pyridin-2-one

C8H13N3O — CID 55293763

IUPAC5-(1,2-diaminoethyl)-3-methyl-1H-pyridin-2-one
SMILESCc1cc(C(N)CN)c[nH]c1=O
InChIInChI=1S/C8H13N3O/c1-5-2-6(7(10)3-9)4-11-8(5)12/h2,4,7H,3,9-10H2,1H3,(H,11,12)
InChIKeyAGVLEJVULVSQNK-UHFFFAOYSA-N
MW167.21 g/mol
LogP-0.36
Rot. Bonds2

About 5-(1,2-diaminoethyl)-3-methyl-1H-pyridin-2-one

5-(1,2-diaminoethyl)-3-methyl-1H-pyridin-2-one (PubChem CID 55293763) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 5-(1,2-diaminoethyl)-3-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(1,2-diaminoethyl)-3-methyl-1H-pyridin-2-one
PubChem CID55293763
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name5-(1,2-diaminoethyl)-3-methyl-1H-pyridin-2-one
SMILESCc1cc(C(N)CN)c[nH]c1=O
InChIInChI=1S/C8H13N3O/c1-5-2-6(7(10)3-9)4-11-8(5)12/h2,4,7H,3,9-10H2,1H3,(H,11,12)
InChIKeyAGVLEJVULVSQNK-UHFFFAOYSA-N
XLogP-0.36
TPSA84.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,2-diaminoethyl)-3-methyl-1H-pyridin-2-one?
The IUPAC name of 5-(1,2-diaminoethyl)-3-methyl-1H-pyridin-2-one (CID 55293763) is 5-(1,2-diaminoethyl)-3-methyl-1H-pyridin-2-one.
What is the SMILES notation for 5-(1,2-diaminoethyl)-3-methyl-1H-pyridin-2-one?
The canonical SMILES for 5-(1,2-diaminoethyl)-3-methyl-1H-pyridin-2-one is Cc1cc(C(N)CN)c[nH]c1=O.
What is the InChIKey of 5-(1,2-diaminoethyl)-3-methyl-1H-pyridin-2-one?
The InChIKey is AGVLEJVULVSQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-5-2-6(7(10)3-9)4-11-8(5)12/h2,4,7H,3,9-10H2,1H3,(H,11,12).
What are the key properties of 5-(1,2-diaminoethyl)-3-methyl-1H-pyridin-2-one?
5-(1,2-diaminoethyl)-3-methyl-1H-pyridin-2-one has a molecular weight of 167.21 g/mol, XLogP of -0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2-diaminoethyl)-3-methyl-1H-pyridin-2-one is sourced from PubChem (CID 55293763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).