2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C11H12N2O4 — CID 156869890

IUPAC2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCN1CCc2cc(C(=O)O)c([N+](=O)[O-])cc2C1
InChIInChI=1S/C11H12N2O4/c1-12-3-2-7-4-9(11(14)15)10(13(16)17)5-8(7)6-12/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyCOZHHFGBQMWCMK-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.28
Rot. Bonds2

About 2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 156869890) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID156869890
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCN1CCc2cc(C(=O)O)c([N+](=O)[O-])cc2C1
InChIInChI=1S/C11H12N2O4/c1-12-3-2-7-4-9(11(14)15)10(13(16)17)5-8(7)6-12/h4-5H,2-3,6H2,1H3,(H,14,15)
InChIKeyCOZHHFGBQMWCMK-UHFFFAOYSA-N
XLogP1.28
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.28
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'}

Analyze 2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid 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

7-fluoro-2-methyl-6-nitro-3,4-dihydro-1H-isoquinoline
CID 118550072
2-methyl-7-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 134480347
CID 143307385
CID 143307385
6,7-diethyl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395760
iodomethane;2-methyl-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 23621205
2-carbamoyl-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylic acid
CID 117274635
2-ethyl-6-methyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylic acid
CID 116532966
2-(1-methylpyrrolidin-3-yl)oxy-5-nitropyridine-4-carboxylic acid
CID 112741285
7-bromo-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 84703157
5-(4-methyl-3-oxopiperazin-1-yl)-2-nitrobenzoic acid
CID 64693010
6-methyl-2-oxo-1-propyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylic acid
CID 82522043
6-methyl-2-propyl-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylic acid
CID 116533203

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 156869890) is 2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is CN1CCc2cc(C(=O)O)c([N+](=O)[O-])cc2C1.
What is the InChIKey of 2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is COZHHFGBQMWCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-12-3-2-7-4-9(11(14)15)10(13(16)17)5-8(7)6-12/h4-5H,2-3,6H2,1H3,(H,14,15).
What are the key properties of 2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 236.23 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-nitro-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 156869890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).