6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

C11H11NO4 — CID 86114706

IUPAC6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)C1CCc2cc([N+](=O)[O-])ccc2C1
InChIInChI=1S/C11H11NO4/c13-11(14)9-2-1-8-6-10(12(15)16)4-3-7(8)5-9/h3-4,6,9H,1-2,5H2,(H,13,14)
InChIKeyBPDCTVFBGBMRJS-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.78
Rot. Bonds2

About 6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 86114706) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
PubChem CID86114706
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)C1CCc2cc([N+](=O)[O-])ccc2C1
InChIInChI=1S/C11H11NO4/c13-11(14)9-2-1-8-6-10(12(15)16)4-3-7(8)5-9/h3-4,6,9H,1-2,5H2,(H,13,14)
InChIKeyBPDCTVFBGBMRJS-UHFFFAOYSA-N
XLogP1.78
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
CID 66694887
1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one
CID 147447965
7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 23298420
(2S)-5-nitro-2,3-dihydro-1H-inden-2-amine;hydrochloride
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3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid
CID 19696206
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate
CID 168876708
1-(2-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid
CID 24701679
(1R)-6-nitro-2,3-dihydro-1H-inden-1-amine
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2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 10242083

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid (CID 86114706) is 6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is O=C(O)C1CCc2cc([N+](=O)[O-])ccc2C1.
What is the InChIKey of 6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is BPDCTVFBGBMRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c13-11(14)9-2-1-8-6-10(12(15)16)4-3-7(8)5-9/h3-4,6,9H,1-2,5H2,(H,13,14).
What are the key properties of 6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid?
6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 221.21 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 86114706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).