2-(nitromethyl)pent-4-enenitrile

C6H8N2O2 — CID 88801854

IUPAC2-(nitromethyl)pent-4-enenitrile
SMILESC=CCC(C#N)C[N+](=O)[O-]
InChIInChI=1S/C6H8N2O2/c1-2-3-6(4-7)5-8(9)10/h2,6H,1,3,5H2
InChIKeyBKNVCTHNTKFXIX-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.98
Rot. Bonds4

About 2-(nitromethyl)pent-4-enenitrile

2-(nitromethyl)pent-4-enenitrile (PubChem CID 88801854) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 2-(nitromethyl)pent-4-enenitrile.

Molecular Properties

Compound Name2-(nitromethyl)pent-4-enenitrile
PubChem CID88801854
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name2-(nitromethyl)pent-4-enenitrile
SMILESC=CCC(C#N)C[N+](=O)[O-]
InChIInChI=1S/C6H8N2O2/c1-2-3-6(4-7)5-8(9)10/h2,6H,1,3,5H2
InChIKeyBKNVCTHNTKFXIX-UHFFFAOYSA-N
XLogP0.98
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.98
H-Bond Donors ≤ 50
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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Related Compounds

2-[(2S)-3-methyl-1-nitrobutan-2-yl]propanedinitrile
CID 125477296
methyl 2-(nitromethyl)pent-4-enoate
CID 12936800
2-aminopent-4-enenitrile;hydrochloride
CID 19438057
aluminum;prop-2-enenitrile;trinitrate
CID 174932506
silver;prop-2-enenitrile;nitrate
CID 161335917
1-nitro-2-prop-2-enoxybutane
CID 15691478
2-(2-nitro-1-phenylethyl)pent-4-enal
CID 74425865
2-(3-phenylpropyl)pent-4-enenitrile
CID 132508943
nitric acid;prop-2-enenitrile
CID 157263190
2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enenitrile
CID 101265619
(Z)-4-ethenyl-6,6,6-trifluoro-5-methyl-3-(nitromethyl)hex-4-enenitrile
CID 163475597
2,2-dimethyl-3-nitrobutanenitrile
CID 14112823

Frequently Asked Questions

What is the IUPAC name of 2-(nitromethyl)pent-4-enenitrile?
The IUPAC name of 2-(nitromethyl)pent-4-enenitrile (CID 88801854) is 2-(nitromethyl)pent-4-enenitrile.
What is the SMILES notation for 2-(nitromethyl)pent-4-enenitrile?
The canonical SMILES for 2-(nitromethyl)pent-4-enenitrile is C=CCC(C#N)C[N+](=O)[O-].
What is the InChIKey of 2-(nitromethyl)pent-4-enenitrile?
The InChIKey is BKNVCTHNTKFXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-2-3-6(4-7)5-8(9)10/h2,6H,1,3,5H2.
What are the key properties of 2-(nitromethyl)pent-4-enenitrile?
2-(nitromethyl)pent-4-enenitrile has a molecular weight of 140.14 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(nitromethyl)pent-4-enenitrile is sourced from PubChem (CID 88801854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).