1-but-3-enyl-2-nitrocyclopentene

C9H13NO2 — CID 11229002

IUPAC1-but-3-enyl-2-nitrocyclopentene
SMILESC=CCCC1=C([N+](=O)[O-])CCC1
InChIInChI=1S/C9H13NO2/c1-2-3-5-8-6-4-7-9(8)10(11)12/h2H,1,3-7H2
InChIKeyMELDMLUKJXPWOW-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.67
Rot. Bonds4

About 1-but-3-enyl-2-nitrocyclopentene

1-but-3-enyl-2-nitrocyclopentene (PubChem CID 11229002) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-but-3-enyl-2-nitrocyclopentene.

Molecular Properties

Compound Name1-but-3-enyl-2-nitrocyclopentene
PubChem CID11229002
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-but-3-enyl-2-nitrocyclopentene
SMILESC=CCCC1=C([N+](=O)[O-])CCC1
InChIInChI=1S/C9H13NO2/c1-2-3-5-8-6-4-7-9(8)10(11)12/h2H,1,3-7H2
InChIKeyMELDMLUKJXPWOW-UHFFFAOYSA-N
XLogP2.67
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-but-3-enyl-2-nitrocyclopentene?
The IUPAC name of 1-but-3-enyl-2-nitrocyclopentene (CID 11229002) is 1-but-3-enyl-2-nitrocyclopentene.
What is the SMILES notation for 1-but-3-enyl-2-nitrocyclopentene?
The canonical SMILES for 1-but-3-enyl-2-nitrocyclopentene is C=CCCC1=C([N+](=O)[O-])CCC1.
What is the InChIKey of 1-but-3-enyl-2-nitrocyclopentene?
The InChIKey is MELDMLUKJXPWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-3-5-8-6-4-7-9(8)10(11)12/h2H,1,3-7H2.
What are the key properties of 1-but-3-enyl-2-nitrocyclopentene?
1-but-3-enyl-2-nitrocyclopentene has a molecular weight of 167.21 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-2-nitrocyclopentene is sourced from PubChem (CID 11229002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).