[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol

C16H15ClN2O3 — CID 133437927

IUPAC[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C16H15ClN2O3/c17-14-3-1-2-12-9-18(7-6-13(12)14)16-8-11(10-20)4-5-15(16)19(21)22/h1-5,8,20H,6-7,9-10H2
InChIKeyHPWKCRCGBZDVOE-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.30
Rot. Bonds3

About [3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol

[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol (PubChem CID 133437927) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is [3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol
PubChem CID133437927
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1N1CCc2c(Cl)cccc2C1
InChIInChI=1S/C16H15ClN2O3/c17-14-3-1-2-12-9-18(7-6-13(12)14)16-8-11(10-20)4-5-15(16)19(21)22/h1-5,8,20H,6-7,9-10H2
InChIKeyHPWKCRCGBZDVOE-UHFFFAOYSA-N
XLogP3.30
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(3-methylsulfonyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133402192
[3-[4-(2-chlorophenoxy)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133438594
(2-chlorophenyl)-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]piperazin-1-yl]methanone
CID 3912733
[3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol
CID 133438790
[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol
CID 133437724
(4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol
CID 133437706
[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437679
[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437687
[4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 75517498
[4-nitro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]methanol
CID 133437975
4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile
CID 133437639
[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133437902

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol?
The IUPAC name of [3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol (CID 133437927) is [3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol.
What is the SMILES notation for [3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol?
The canonical SMILES for [3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol is O=[N+]([O-])c1ccc(CO)cc1N1CCc2c(Cl)cccc2C1.
What is the InChIKey of [3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol?
The InChIKey is HPWKCRCGBZDVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c17-14-3-1-2-12-9-18(7-6-13(12)14)16-8-11(10-20)4-5-15(16)19(21)22/h1-5,8,20H,6-7,9-10H2.
What are the key properties of [3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol?
[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol has a molecular weight of 318.76 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol is sourced from PubChem (CID 133437927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).