3-(5-nitrocyclohexen-1-yl)propanoic acid

C9H13NO4 — CID 90361054

IUPAC3-(5-nitrocyclohexen-1-yl)propanoic acid
SMILESO=C(O)CCC1=CCCC([N+](=O)[O-])C1
InChIInChI=1S/C9H13NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h2,8H,1,3-6H2,(H,11,12)
InChIKeyOEWIBKFEYHUCCI-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.61
Rot. Bonds4

About 3-(5-nitrocyclohexen-1-yl)propanoic acid

3-(5-nitrocyclohexen-1-yl)propanoic acid (PubChem CID 90361054) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(5-nitrocyclohexen-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-nitrocyclohexen-1-yl)propanoic acid
PubChem CID90361054
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name3-(5-nitrocyclohexen-1-yl)propanoic acid
SMILESO=C(O)CCC1=CCCC([N+](=O)[O-])C1
InChIInChI=1S/C9H13NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h2,8H,1,3-6H2,(H,11,12)
InChIKeyOEWIBKFEYHUCCI-UHFFFAOYSA-N
XLogP1.61
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-nitrocyclohexen-1-yl)propanoic acid?
The IUPAC name of 3-(5-nitrocyclohexen-1-yl)propanoic acid (CID 90361054) is 3-(5-nitrocyclohexen-1-yl)propanoic acid.
What is the SMILES notation for 3-(5-nitrocyclohexen-1-yl)propanoic acid?
The canonical SMILES for 3-(5-nitrocyclohexen-1-yl)propanoic acid is O=C(O)CCC1=CCCC([N+](=O)[O-])C1.
What is the InChIKey of 3-(5-nitrocyclohexen-1-yl)propanoic acid?
The InChIKey is OEWIBKFEYHUCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h2,8H,1,3-6H2,(H,11,12).
What are the key properties of 3-(5-nitrocyclohexen-1-yl)propanoic acid?
3-(5-nitrocyclohexen-1-yl)propanoic acid has a molecular weight of 199.21 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitrocyclohexen-1-yl)propanoic acid is sourced from PubChem (CID 90361054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).