3-chloro-N-(2-nitrobut-3-en-2-yl)propanamide

C7H11ClN2O3 — CID 163587567

IUPAC3-chloro-N-(2-nitrobut-3-en-2-yl)propanamide
SMILESC=CC(C)(NC(=O)CCCl)[N+](=O)[O-]
InChIInChI=1S/C7H11ClN2O3/c1-3-7(2,10(12)13)9-6(11)4-5-8/h3H,1,4-5H2,2H3,(H,9,11)
InChIKeyGMTPNAFDPPCBGY-UHFFFAOYSA-N
MW206.63 g/mol
LogP0.91
Rot. Bonds5

About 3-chloro-N-(2-nitrobut-3-en-2-yl)propanamide

3-chloro-N-(2-nitrobut-3-en-2-yl)propanamide (PubChem CID 163587567) has the molecular formula C7H11ClN2O3 and a molecular weight of 206.63 g/mol. Its IUPAC name is 3-chloro-N-(2-nitrobut-3-en-2-yl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(2-nitrobut-3-en-2-yl)propanamide
PubChem CID163587567
Molecular FormulaC7H11ClN2O3
Molecular Weight206.63 g/mol
Exact Mass206.05
IUPAC Name3-chloro-N-(2-nitrobut-3-en-2-yl)propanamide
SMILESC=CC(C)(NC(=O)CCCl)[N+](=O)[O-]
InChIInChI=1S/C7H11ClN2O3/c1-3-7(2,10(12)13)9-6(11)4-5-8/h3H,1,4-5H2,2H3,(H,9,11)
InChIKeyGMTPNAFDPPCBGY-UHFFFAOYSA-N
XLogP0.91
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.63
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-chloro-N-(2-nitrobut-3-en-2-yl)propanamide?
The IUPAC name of 3-chloro-N-(2-nitrobut-3-en-2-yl)propanamide (CID 163587567) is 3-chloro-N-(2-nitrobut-3-en-2-yl)propanamide.
What is the SMILES notation for 3-chloro-N-(2-nitrobut-3-en-2-yl)propanamide?
The canonical SMILES for 3-chloro-N-(2-nitrobut-3-en-2-yl)propanamide is C=CC(C)(NC(=O)CCCl)[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(2-nitrobut-3-en-2-yl)propanamide?
The InChIKey is GMTPNAFDPPCBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O3/c1-3-7(2,10(12)13)9-6(11)4-5-8/h3H,1,4-5H2,2H3,(H,9,11).
What are the key properties of 3-chloro-N-(2-nitrobut-3-en-2-yl)propanamide?
3-chloro-N-(2-nitrobut-3-en-2-yl)propanamide has a molecular weight of 206.63 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-nitrobut-3-en-2-yl)propanamide is sourced from PubChem (CID 163587567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).