1-(4-imino-2,3,8,8a-tetrahydro-1,5-naphthyridin-1-yl)ethanone

C10H13N3O — CID 145255947

IUPAC1-(4-imino-2,3,8,8a-tetrahydro-1,5-naphthyridin-1-yl)ethanone
SMILES[H]/N=C1\CCN(C(C)=O)C2CC=CN=C12
InChIInChI=1S/C10H13N3O/c1-7(14)13-6-4-8(11)10-9(13)3-2-5-12-10/h2,5,9,11H,3-4,6H2,1H3/b11-8+
InChIKeyCMJPEDBNMTXLKG-DHZHZOJOSA-N
MW191.23 g/mol
LogP0.99
Rot. Bonds

About 1-(4-imino-2,3,8,8a-tetrahydro-1,5-naphthyridin-1-yl)ethanone

1-(4-imino-2,3,8,8a-tetrahydro-1,5-naphthyridin-1-yl)ethanone (PubChem CID 145255947) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-(4-imino-2,3,8,8a-tetrahydro-1,5-naphthyridin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-imino-2,3,8,8a-tetrahydro-1,5-naphthyridin-1-yl)ethanone
PubChem CID145255947
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name1-(4-imino-2,3,8,8a-tetrahydro-1,5-naphthyridin-1-yl)ethanone
SMILES[H]/N=C1\CCN(C(C)=O)C2CC=CN=C12
InChIInChI=1S/C10H13N3O/c1-7(14)13-6-4-8(11)10-9(13)3-2-5-12-10/h2,5,9,11H,3-4,6H2,1H3/b11-8+
InChIKeyCMJPEDBNMTXLKG-DHZHZOJOSA-N
XLogP0.99
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-imino-2,3,8,8a-tetrahydro-1,5-naphthyridin-1-yl)ethanone?
The IUPAC name of 1-(4-imino-2,3,8,8a-tetrahydro-1,5-naphthyridin-1-yl)ethanone (CID 145255947) is 1-(4-imino-2,3,8,8a-tetrahydro-1,5-naphthyridin-1-yl)ethanone.
What is the SMILES notation for 1-(4-imino-2,3,8,8a-tetrahydro-1,5-naphthyridin-1-yl)ethanone?
The canonical SMILES for 1-(4-imino-2,3,8,8a-tetrahydro-1,5-naphthyridin-1-yl)ethanone is [H]/N=C1\CCN(C(C)=O)C2CC=CN=C12.
What is the InChIKey of 1-(4-imino-2,3,8,8a-tetrahydro-1,5-naphthyridin-1-yl)ethanone?
The InChIKey is CMJPEDBNMTXLKG-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H13N3O/c1-7(14)13-6-4-8(11)10-9(13)3-2-5-12-10/h2,5,9,11H,3-4,6H2,1H3/b11-8+.
What are the key properties of 1-(4-imino-2,3,8,8a-tetrahydro-1,5-naphthyridin-1-yl)ethanone?
1-(4-imino-2,3,8,8a-tetrahydro-1,5-naphthyridin-1-yl)ethanone has a molecular weight of 191.23 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imino-2,3,8,8a-tetrahydro-1,5-naphthyridin-1-yl)ethanone is sourced from PubChem (CID 145255947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).