(E)-N-tert-butyl-3-chloroprop-2-enamide

C7H12ClNO — CID 13289262

IUPAC(E)-N-tert-butyl-3-chloroprop-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/Cl
InChIInChI=1S/C7H12ClNO/c1-7(2,3)9-6(10)4-5-8/h4-5H,1-3H3,(H,9,10)/b5-4+
InChIKeySNQXATBZUCDAFM-SNAWJCMRSA-N
MW161.63 g/mol
LogP1.65
Rot. Bonds1

About (E)-N-tert-butyl-3-chloroprop-2-enamide

(E)-N-tert-butyl-3-chloroprop-2-enamide (PubChem CID 13289262) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is (E)-N-tert-butyl-3-chloroprop-2-enamide.

Molecular Properties

Compound Name(E)-N-tert-butyl-3-chloroprop-2-enamide
PubChem CID13289262
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name(E)-N-tert-butyl-3-chloroprop-2-enamide
SMILESCC(C)(C)NC(=O)/C=C/Cl
InChIInChI=1S/C7H12ClNO/c1-7(2,3)9-6(10)4-5-8/h4-5H,1-3H3,(H,9,10)/b5-4+
InChIKeySNQXATBZUCDAFM-SNAWJCMRSA-N
XLogP1.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-3-chloroprop-2-enamide?
The IUPAC name of (E)-N-tert-butyl-3-chloroprop-2-enamide (CID 13289262) is (E)-N-tert-butyl-3-chloroprop-2-enamide.
What is the SMILES notation for (E)-N-tert-butyl-3-chloroprop-2-enamide?
The canonical SMILES for (E)-N-tert-butyl-3-chloroprop-2-enamide is CC(C)(C)NC(=O)/C=C/Cl.
What is the InChIKey of (E)-N-tert-butyl-3-chloroprop-2-enamide?
The InChIKey is SNQXATBZUCDAFM-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H12ClNO/c1-7(2,3)9-6(10)4-5-8/h4-5H,1-3H3,(H,9,10)/b5-4+.
What are the key properties of (E)-N-tert-butyl-3-chloroprop-2-enamide?
(E)-N-tert-butyl-3-chloroprop-2-enamide has a molecular weight of 161.63 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-3-chloroprop-2-enamide is sourced from PubChem (CID 13289262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).