1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile

C16H14BrNO2 — CID 106889628

IUPAC1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESN#CC1(C(O)c2occc2Br)CCCc2ccccc21
InChIInChI=1S/C16H14BrNO2/c17-13-7-9-20-14(13)15(19)16(10-18)8-3-5-11-4-1-2-6-12(11)16/h1-2,4,6-7,9,15,19H,3,5,8H2
InChIKeyMCWUMYRKSVQGFB-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.87
Rot. Bonds2

About 1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile

1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile (PubChem CID 106889628) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
PubChem CID106889628
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESN#CC1(C(O)c2occc2Br)CCCc2ccccc21
InChIInChI=1S/C16H14BrNO2/c17-13-7-9-20-14(13)15(19)16(10-18)8-3-5-11-4-1-2-6-12(11)16/h1-2,4,6-7,9,15,19H,3,5,8H2
InChIKeyMCWUMYRKSVQGFB-UHFFFAOYSA-N
XLogP3.87
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[furan-2-yl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79136839
1-[(4-bromophenyl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79124501
1-[(3-bromothiophen-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 115381477
1-[(4,5-dibromofuran-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79136927
1-[(4-bromophenyl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 79136748
1-[cycloheptyl(hydroxy)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79124090
1-[(2,5-dimethylthiophen-3-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79125840
1-[(3-bromothiophen-2-yl)-hydroxymethyl]-2,3-dihydroindene-1-carbonitrile
CID 115381485
1-[hydroxy-(5-methylfuran-2-yl)methyl]-2,3-dihydroindene-1-carbonitrile
CID 79137373
1-[hydroxy(oxolan-3-yl)methyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79136549
1-(1-hydroxy-3-methoxy-3-methylbutyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 106676573
1-(1-hydroxy-3-methoxy-2-methylpropyl)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 116503426

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile (CID 106889628) is 1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile is N#CC1(C(O)c2occc2Br)CCCc2ccccc21.
What is the InChIKey of 1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The InChIKey is MCWUMYRKSVQGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c17-13-7-9-20-14(13)15(19)16(10-18)8-3-5-11-4-1-2-6-12(11)16/h1-2,4,6-7,9,15,19H,3,5,8H2.
What are the key properties of 1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile?
1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile has a molecular weight of 332.20 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromofuran-2-yl)-hydroxymethyl]-3,4-dihydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 106889628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).