3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid

C12H13NO4 — CID 19696206

IUPAC3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid
SMILESO=C(O)CCC1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H13NO4/c14-12(15)6-3-8-1-2-9-7-10(13(16)17)4-5-11(8)9/h4-5,7-8H,1-3,6H2,(H,14,15)
InChIKeyJVVSHTJGKUKQGY-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.49
Rot. Bonds4

About 3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid

3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid (PubChem CID 19696206) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid
PubChem CID19696206
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid
SMILESO=C(O)CCC1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H13NO4/c14-12(15)6-3-8-1-2-9-7-10(13(16)17)4-5-11(8)9/h4-5,7-8H,1-3,6H2,(H,14,15)
InChIKeyJVVSHTJGKUKQGY-UHFFFAOYSA-N
XLogP2.49
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.49
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

6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 86114706
(1R)-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 55278481
1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one
CID 147447965
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
CID 66694887
1-(benzylamino)-7-nitro-1,2,3,4-tetrahydronaphthalen-2-ol
CID 18330047
2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 142636446
4,12,17-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-1-carboxylic acid
CID 140911073
2-(5-methyl-7-nitro-3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)acetic acid
CID 70091178
3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine
CID 57437918
7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 23298420
7-nitro-1,2,3,4-tetrahydronaphthalen-1-ol
CID 11008778

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid?
The IUPAC name of 3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid (CID 19696206) is 3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid.
What is the SMILES notation for 3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid?
The canonical SMILES for 3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid is O=C(O)CCC1CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid?
The InChIKey is JVVSHTJGKUKQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-12(15)6-3-8-1-2-9-7-10(13(16)17)4-5-11(8)9/h4-5,7-8H,1-3,6H2,(H,14,15).
What are the key properties of 3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid?
3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid has a molecular weight of 235.24 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitro-2,3-dihydro-1H-inden-1-yl)propanoic acid is sourced from PubChem (CID 19696206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).