2-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)propanal

C14H18N2O3 — CID 174442322

IUPAC2-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)propanal
SMILESCC(C=O)N1Cc2cc([N+](=O)[O-])ccc2C(C)(C)C1
InChIInChI=1S/C14H18N2O3/c1-10(8-17)15-7-11-6-12(16(18)19)4-5-13(11)14(2,3)9-15/h4-6,8,10H,7,9H2,1-3H3
InChIKeyUYTSKDHKQUEGAM-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.28
Rot. Bonds3

About 2-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)propanal

2-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)propanal (PubChem CID 174442322) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)propanal.

Molecular Properties

Compound Name2-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)propanal
PubChem CID174442322
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)propanal
SMILESCC(C=O)N1Cc2cc([N+](=O)[O-])ccc2C(C)(C)C1
InChIInChI=1S/C14H18N2O3/c1-10(8-17)15-7-11-6-12(16(18)19)4-5-13(11)14(2,3)9-15/h4-6,8,10H,7,9H2,1-3H3
InChIKeyUYTSKDHKQUEGAM-UHFFFAOYSA-N
XLogP2.28
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)propanal?
The IUPAC name of 2-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)propanal (CID 174442322) is 2-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)propanal.
What is the SMILES notation for 2-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)propanal?
The canonical SMILES for 2-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)propanal is CC(C=O)N1Cc2cc([N+](=O)[O-])ccc2C(C)(C)C1.
What is the InChIKey of 2-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)propanal?
The InChIKey is UYTSKDHKQUEGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(8-17)15-7-11-6-12(16(18)19)4-5-13(11)14(2,3)9-15/h4-6,8,10H,7,9H2,1-3H3.
What are the key properties of 2-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)propanal?
2-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)propanal has a molecular weight of 262.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-7-nitro-1,3-dihydroisoquinolin-2-yl)propanal is sourced from PubChem (CID 174442322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).