2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H13N3O6 — CID 10925945

IUPAC2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O6/c20-16(21)15-7-10-3-1-2-4-11(10)9-17(15)13-6-5-12(18(22)23)8-14(13)19(24)25/h1-6,8,15H,7,9H2,(H,20,21)
InChIKeyYQCPCEPUBHYMAP-UHFFFAOYSA-N
MW343.30 g/mol
LogP2.52
Rot. Bonds4

About 2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 10925945) has the molecular formula C16H13N3O6 and a molecular weight of 343.30 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID10925945
Molecular FormulaC16H13N3O6
Molecular Weight343.30 g/mol
Exact Mass343.08
IUPAC Name2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O6/c20-16(21)15-7-10-3-1-2-4-11(10)9-17(15)13-6-5-12(18(22)23)8-14(13)19(24)25/h1-6,8,15H,7,9H2,(H,20,21)
InChIKeyYQCPCEPUBHYMAP-UHFFFAOYSA-N
XLogP2.52
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11001000
(3S)-2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 133270513
(3R)-2-(4-acetyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 133270448
1-(2,4-dinitrophenyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 169178183
1-(2,4-dinitrophenyl)azepane
CID 2731658
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea
CID 60570399
2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
CID 78945481
(3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10570231
1-(2,4-dinitrophenyl)-4-phenylazetidin-2-one
CID 102076312
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
methyl 3-(2,4-dinitrophenyl)-1,3-thiazolidine-4-carboxylate
CID 13162384

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 10925945) is 2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is YQCPCEPUBHYMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6/c20-16(21)15-7-10-3-1-2-4-11(10)9-17(15)13-6-5-12(18(22)23)8-14(13)19(24)25/h1-6,8,15H,7,9H2,(H,20,21).
What are the key properties of 2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 343.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 10925945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).