[4-(3-bromoanilino)-1,3-dihydroisochromen-4-yl]methanol

C16H16BrNO2 — CID 107150118

IUPAC[4-(3-bromoanilino)-1,3-dihydroisochromen-4-yl]methanol
SMILESOCC1(Nc2cccc(Br)c2)COCc2ccccc21
InChIInChI=1S/C16H16BrNO2/c17-13-5-3-6-14(8-13)18-16(10-19)11-20-9-12-4-1-2-7-15(12)16/h1-8,18-19H,9-11H2
InChIKeyQOIABRIOMNGCQC-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.28
Rot. Bonds3

About [4-(3-bromoanilino)-1,3-dihydroisochromen-4-yl]methanol

[4-(3-bromoanilino)-1,3-dihydroisochromen-4-yl]methanol (PubChem CID 107150118) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is [4-(3-bromoanilino)-1,3-dihydroisochromen-4-yl]methanol.

Molecular Properties

Compound Name[4-(3-bromoanilino)-1,3-dihydroisochromen-4-yl]methanol
PubChem CID107150118
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name[4-(3-bromoanilino)-1,3-dihydroisochromen-4-yl]methanol
SMILESOCC1(Nc2cccc(Br)c2)COCc2ccccc21
InChIInChI=1S/C16H16BrNO2/c17-13-5-3-6-14(8-13)18-16(10-19)11-20-9-12-4-1-2-7-15(12)16/h1-8,18-19H,9-11H2
InChIKeyQOIABRIOMNGCQC-UHFFFAOYSA-N
XLogP3.28
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(3-bromoanilino)-1,3-dihydroisochromen-4-yl]methanol?
The IUPAC name of [4-(3-bromoanilino)-1,3-dihydroisochromen-4-yl]methanol (CID 107150118) is [4-(3-bromoanilino)-1,3-dihydroisochromen-4-yl]methanol.
What is the SMILES notation for [4-(3-bromoanilino)-1,3-dihydroisochromen-4-yl]methanol?
The canonical SMILES for [4-(3-bromoanilino)-1,3-dihydroisochromen-4-yl]methanol is OCC1(Nc2cccc(Br)c2)COCc2ccccc21.
What is the InChIKey of [4-(3-bromoanilino)-1,3-dihydroisochromen-4-yl]methanol?
The InChIKey is QOIABRIOMNGCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c17-13-5-3-6-14(8-13)18-16(10-19)11-20-9-12-4-1-2-7-15(12)16/h1-8,18-19H,9-11H2.
What are the key properties of [4-(3-bromoanilino)-1,3-dihydroisochromen-4-yl]methanol?
[4-(3-bromoanilino)-1,3-dihydroisochromen-4-yl]methanol has a molecular weight of 334.21 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromoanilino)-1,3-dihydroisochromen-4-yl]methanol is sourced from PubChem (CID 107150118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).