3-(3a,7a-dihydro-1H-benzimidazol-2-yl)-6-chlorochromen-4-one

C16H11ClN2O2 — CID 118263591

IUPAC3-(3a,7a-dihydro-1H-benzimidazol-2-yl)-6-chlorochromen-4-one
SMILESO=c1c(C2=NC3C=CC=CC3N2)coc2ccc(Cl)cc12
InChIInChI=1S/C16H11ClN2O2/c17-9-5-6-14-10(7-9)15(20)11(8-21-14)16-18-12-3-1-2-4-13(12)19-16/h1-8,12-13H,(H,18,19)
InChIKeyAQTGMSGOKBNVRD-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.66
Rot. Bonds1

About 3-(3a,7a-dihydro-1H-benzimidazol-2-yl)-6-chlorochromen-4-one

3-(3a,7a-dihydro-1H-benzimidazol-2-yl)-6-chlorochromen-4-one (PubChem CID 118263591) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-(3a,7a-dihydro-1H-benzimidazol-2-yl)-6-chlorochromen-4-one.

Molecular Properties

Compound Name3-(3a,7a-dihydro-1H-benzimidazol-2-yl)-6-chlorochromen-4-one
PubChem CID118263591
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name3-(3a,7a-dihydro-1H-benzimidazol-2-yl)-6-chlorochromen-4-one
SMILESO=c1c(C2=NC3C=CC=CC3N2)coc2ccc(Cl)cc12
InChIInChI=1S/C16H11ClN2O2/c17-9-5-6-14-10(7-9)15(20)11(8-21-14)16-18-12-3-1-2-4-13(12)19-16/h1-8,12-13H,(H,18,19)
InChIKeyAQTGMSGOKBNVRD-UHFFFAOYSA-N
XLogP2.66
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3a,7a-dihydro-1H-benzimidazol-2-yl)-6-chlorochromen-4-one?
The IUPAC name of 3-(3a,7a-dihydro-1H-benzimidazol-2-yl)-6-chlorochromen-4-one (CID 118263591) is 3-(3a,7a-dihydro-1H-benzimidazol-2-yl)-6-chlorochromen-4-one.
What is the SMILES notation for 3-(3a,7a-dihydro-1H-benzimidazol-2-yl)-6-chlorochromen-4-one?
The canonical SMILES for 3-(3a,7a-dihydro-1H-benzimidazol-2-yl)-6-chlorochromen-4-one is O=c1c(C2=NC3C=CC=CC3N2)coc2ccc(Cl)cc12.
What is the InChIKey of 3-(3a,7a-dihydro-1H-benzimidazol-2-yl)-6-chlorochromen-4-one?
The InChIKey is AQTGMSGOKBNVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c17-9-5-6-14-10(7-9)15(20)11(8-21-14)16-18-12-3-1-2-4-13(12)19-16/h1-8,12-13H,(H,18,19).
What are the key properties of 3-(3a,7a-dihydro-1H-benzimidazol-2-yl)-6-chlorochromen-4-one?
3-(3a,7a-dihydro-1H-benzimidazol-2-yl)-6-chlorochromen-4-one has a molecular weight of 298.73 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3a,7a-dihydro-1H-benzimidazol-2-yl)-6-chlorochromen-4-one is sourced from PubChem (CID 118263591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).