3-(cyclopropylmethyl)-4-nitrobutanoic acid

C8H13NO4 — CID 22123367

IUPAC3-(cyclopropylmethyl)-4-nitrobutanoic acid
SMILESO=C(O)CC(CC1CC1)C[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c10-8(11)4-7(5-9(12)13)3-6-1-2-6/h6-7H,1-5H2,(H,10,11)
InChIKeyVXFHESROWNEJFJ-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.15
Rot. Bonds6

About 3-(cyclopropylmethyl)-4-nitrobutanoic acid

3-(cyclopropylmethyl)-4-nitrobutanoic acid (PubChem CID 22123367) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-4-nitrobutanoic acid.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-4-nitrobutanoic acid
PubChem CID22123367
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name3-(cyclopropylmethyl)-4-nitrobutanoic acid
SMILESO=C(O)CC(CC1CC1)C[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c10-8(11)4-7(5-9(12)13)3-6-1-2-6/h6-7H,1-5H2,(H,10,11)
InChIKeyVXFHESROWNEJFJ-UHFFFAOYSA-N
XLogP1.15
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.15
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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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-4-nitrobutanoic acid?
The IUPAC name of 3-(cyclopropylmethyl)-4-nitrobutanoic acid (CID 22123367) is 3-(cyclopropylmethyl)-4-nitrobutanoic acid.
What is the SMILES notation for 3-(cyclopropylmethyl)-4-nitrobutanoic acid?
The canonical SMILES for 3-(cyclopropylmethyl)-4-nitrobutanoic acid is O=C(O)CC(CC1CC1)C[N+](=O)[O-].
What is the InChIKey of 3-(cyclopropylmethyl)-4-nitrobutanoic acid?
The InChIKey is VXFHESROWNEJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c10-8(11)4-7(5-9(12)13)3-6-1-2-6/h6-7H,1-5H2,(H,10,11).
What are the key properties of 3-(cyclopropylmethyl)-4-nitrobutanoic acid?
3-(cyclopropylmethyl)-4-nitrobutanoic acid has a molecular weight of 187.19 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-4-nitrobutanoic acid is sourced from PubChem (CID 22123367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).