[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone

C17H16N2O4 — CID 141371440

IUPAC[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1Cc2ccccc2CC1CO
InChIInChI=1S/C17H16N2O4/c20-11-16-8-12-4-1-2-5-14(12)10-18(16)17(21)13-6-3-7-15(9-13)19(22)23/h1-7,9,16,20H,8,10-11H2
InChIKeyYOKDGLZNQBAANA-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.15
Rot. Bonds3

About [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone

[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone (PubChem CID 141371440) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone
PubChem CID141371440
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1Cc2ccccc2CC1CO
InChIInChI=1S/C17H16N2O4/c20-11-16-8-12-4-1-2-5-14(12)10-18(16)17(21)13-6-3-7-15(9-13)19(22)23/h1-7,9,16,20H,8,10-11H2
InChIKeyYOKDGLZNQBAANA-UHFFFAOYSA-N
XLogP2.15
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone (CID 141371440) is [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1Cc2ccccc2CC1CO.
What is the InChIKey of [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone?
The InChIKey is YOKDGLZNQBAANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-11-16-8-12-4-1-2-5-14(12)10-18(16)17(21)13-6-3-7-15(9-13)19(22)23/h1-7,9,16,20H,8,10-11H2.
What are the key properties of [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone?
[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone has a molecular weight of 312.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 141371440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).