2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid

C11H12N2O4 — CID 142636446

IUPAC2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C11H12N2O4/c14-11(15)7-12-4-3-8-1-2-10(13(16)17)5-9(8)6-12/h1-2,5H,3-4,6-7H2,(H,14,15)
InChIKeyTUATTZOORPKEKJ-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.04
Rot. Bonds3

About 2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid

2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid (PubChem CID 142636446) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
PubChem CID142636446
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
SMILESO=C(O)CN1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C11H12N2O4/c14-11(15)7-12-4-3-8-1-2-10(13(16)17)5-9(8)6-12/h1-2,5H,3-4,6-7H2,(H,14,15)
InChIKeyTUATTZOORPKEKJ-UHFFFAOYSA-N
XLogP1.04
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.04
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-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic 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

N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide
CID 57416161
3-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid
CID 58931818
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
6-nitro-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline
CID 139537484
2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanamine
CID 19872049
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963
5-[(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1H-pyridin-2-one
CID 177332580
2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279778
2-[2-(1-methylpyrrolidin-2-yl)ethyl]-7-nitro-3,4-dihydro-1H-isoquinoline
CID 75438062
6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid
CID 122553271
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
2-[7-[3-[3-[2-(carboxymethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 166561671

Frequently Asked Questions

What is the IUPAC name of 2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid (CID 142636446) is 2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid is O=C(O)CN1CCc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of 2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The InChIKey is TUATTZOORPKEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c14-11(15)7-12-4-3-8-1-2-10(13(16)17)5-9(8)6-12/h1-2,5H,3-4,6-7H2,(H,14,15).
What are the key properties of 2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid has a molecular weight of 236.23 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid is sourced from PubChem (CID 142636446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).