3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid

C15H18N2O4 — CID 82752623

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(N2CCC3CCCCC32)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4/c18-15(19)11-5-3-7-13(14(11)17(20)21)16-9-8-10-4-1-2-6-12(10)16/h3,5,7,10,12H,1-2,4,6,8-9H2,(H,18,19)
InChIKeyYWSFDKCIUUOLOV-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.06
Rot. Bonds3

About 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid (PubChem CID 82752623) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid
PubChem CID82752623
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(N2CCC3CCCCC32)c1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O4/c18-15(19)11-5-3-7-13(14(11)17(20)21)16-9-8-10-4-1-2-6-12(10)16/h3,5,7,10,12H,1-2,4,6,8-9H2,(H,18,19)
InChIKeyYWSFDKCIUUOLOV-UHFFFAOYSA-N
XLogP3.06
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.06
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'}

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Related Compounds

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methyl-2-nitroaniline
CID 82751240
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(4aR,8aR)-1-(3-chloro-2-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 102727517
2-amino-3-(2-cyclopentylpyrrolidin-1-yl)benzoic acid
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3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-aminobenzoic acid
CID 115544942
3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid
CID 115542114
3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid
CID 113332071
3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid
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2-nitro-3-(2,3,5-trimethylpiperidin-1-yl)benzoic acid
CID 114593618
3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid
CID 115540945
(3aS,6aS)-1-(3-chloro-2-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 104839303
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-bromobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid (CID 82752623) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid is O=C(O)c1cccc(N2CCC3CCCCC32)c1[N+](=O)[O-].
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid?
The InChIKey is YWSFDKCIUUOLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-15(19)11-5-3-7-13(14(11)17(20)21)16-9-8-10-4-1-2-6-12(10)16/h3,5,7,10,12H,1-2,4,6,8-9H2,(H,18,19).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid has a molecular weight of 290.32 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid is sourced from PubChem (CID 82752623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).