5-chloro-7-(dimethylamino)hept-2-en-4-one

C9H16ClNO — CID 172797381

IUPAC5-chloro-7-(dimethylamino)hept-2-en-4-one
SMILESCC=CC(=O)C(Cl)CCN(C)C
InChIInChI=1S/C9H16ClNO/c1-4-5-9(12)8(10)6-7-11(2)3/h4-5,8H,6-7H2,1-3H3
InChIKeyQJWLFDYREPYZBZ-UHFFFAOYSA-N
MW189.69 g/mol
LogP1.69
Rot. Bonds5

About 5-chloro-7-(dimethylamino)hept-2-en-4-one

5-chloro-7-(dimethylamino)hept-2-en-4-one (PubChem CID 172797381) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is 5-chloro-7-(dimethylamino)hept-2-en-4-one.

Molecular Properties

Compound Name5-chloro-7-(dimethylamino)hept-2-en-4-one
PubChem CID172797381
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name5-chloro-7-(dimethylamino)hept-2-en-4-one
SMILESCC=CC(=O)C(Cl)CCN(C)C
InChIInChI=1S/C9H16ClNO/c1-4-5-9(12)8(10)6-7-11(2)3/h4-5,8H,6-7H2,1-3H3
InChIKeyQJWLFDYREPYZBZ-UHFFFAOYSA-N
XLogP1.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(dimethylamino)hept-2-en-4-one?
The IUPAC name of 5-chloro-7-(dimethylamino)hept-2-en-4-one (CID 172797381) is 5-chloro-7-(dimethylamino)hept-2-en-4-one.
What is the SMILES notation for 5-chloro-7-(dimethylamino)hept-2-en-4-one?
The canonical SMILES for 5-chloro-7-(dimethylamino)hept-2-en-4-one is CC=CC(=O)C(Cl)CCN(C)C.
What is the InChIKey of 5-chloro-7-(dimethylamino)hept-2-en-4-one?
The InChIKey is QJWLFDYREPYZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-4-5-9(12)8(10)6-7-11(2)3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 5-chloro-7-(dimethylamino)hept-2-en-4-one?
5-chloro-7-(dimethylamino)hept-2-en-4-one has a molecular weight of 189.69 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(dimethylamino)hept-2-en-4-one is sourced from PubChem (CID 172797381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).