8-(2,3-diamino-4-pyridinyl)-1,4-dihydroisochromen-3-one

C14H13N3O2 — CID 159830511

IUPAC8-(2,3-diamino-4-pyridinyl)-1,4-dihydroisochromen-3-one
SMILESNc1nccc(-c2cccc3c2COC(=O)C3)c1N
InChIInChI=1S/C14H13N3O2/c15-13-10(4-5-17-14(13)16)9-3-1-2-8-6-12(18)19-7-11(8)9/h1-5H,6-7,15H2,(H2,16,17)
InChIKeyAKOQNEASANIEMM-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.51
Rot. Bonds1

About 8-(2,3-diamino-4-pyridinyl)-1,4-dihydroisochromen-3-one

8-(2,3-diamino-4-pyridinyl)-1,4-dihydroisochromen-3-one (PubChem CID 159830511) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 8-(2,3-diamino-4-pyridinyl)-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name8-(2,3-diamino-4-pyridinyl)-1,4-dihydroisochromen-3-one
PubChem CID159830511
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name8-(2,3-diamino-4-pyridinyl)-1,4-dihydroisochromen-3-one
SMILESNc1nccc(-c2cccc3c2COC(=O)C3)c1N
InChIInChI=1S/C14H13N3O2/c15-13-10(4-5-17-14(13)16)9-3-1-2-8-6-12(18)19-7-11(8)9/h1-5H,6-7,15H2,(H2,16,17)
InChIKeyAKOQNEASANIEMM-UHFFFAOYSA-N
XLogP1.51
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-oxa-2-azatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one
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11-oxatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-12-one
CID 101074094
3-(9H-fluoren-1-yl)benzene-1,2-diamine
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1-[3-(2,3-diamino-4-pyridinyl)-2-ethylphenyl]-3-(4-methylphenyl)imidazol-2-one
CID 121261527
2-[5-(2,3-diamino-4-pyridinyl)thiophen-2-yl]acetaldehyde
CID 118946252
4-phenyl-3H-furo[3,4-c]pyridin-1-one
CID 69259082
4-thiophen-3-ylpyridine-2,3-diamine
CID 118914538
8-aminooxy-7-methoxy-1,4-dihydroisochromen-3-one
CID 90431979
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CID 174937502
1-nitro-9H-indeno[2,1-c]pyridine
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CID 1236677

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-diamino-4-pyridinyl)-1,4-dihydroisochromen-3-one?
The IUPAC name of 8-(2,3-diamino-4-pyridinyl)-1,4-dihydroisochromen-3-one (CID 159830511) is 8-(2,3-diamino-4-pyridinyl)-1,4-dihydroisochromen-3-one.
What is the SMILES notation for 8-(2,3-diamino-4-pyridinyl)-1,4-dihydroisochromen-3-one?
The canonical SMILES for 8-(2,3-diamino-4-pyridinyl)-1,4-dihydroisochromen-3-one is Nc1nccc(-c2cccc3c2COC(=O)C3)c1N.
What is the InChIKey of 8-(2,3-diamino-4-pyridinyl)-1,4-dihydroisochromen-3-one?
The InChIKey is AKOQNEASANIEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c15-13-10(4-5-17-14(13)16)9-3-1-2-8-6-12(18)19-7-11(8)9/h1-5H,6-7,15H2,(H2,16,17).
What are the key properties of 8-(2,3-diamino-4-pyridinyl)-1,4-dihydroisochromen-3-one?
8-(2,3-diamino-4-pyridinyl)-1,4-dihydroisochromen-3-one has a molecular weight of 255.28 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-diamino-4-pyridinyl)-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 159830511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).