3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide

C12H11Cl2NO — CID 90548377

IUPAC3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
SMILESO=C(CCCl)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C12H11Cl2NO/c13-7-6-12(16)15-8-2-4-10-3-1-5-11(14)9-10/h1,3,5,9H,6-8H2,(H,15,16)
InChIKeyBAVHBVZEFAGMHU-UHFFFAOYSA-N
MW256.13 g/mol
LogP2.44
Rot. Bonds3

About 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide

3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide (PubChem CID 90548377) has the molecular formula C12H11Cl2NO and a molecular weight of 256.13 g/mol. Its IUPAC name is 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
PubChem CID90548377
Molecular FormulaC12H11Cl2NO
Molecular Weight256.13 g/mol
Exact Mass255.02
IUPAC Name3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
SMILESO=C(CCCl)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C12H11Cl2NO/c13-7-6-12(16)15-8-2-4-10-3-1-5-11(14)9-10/h1,3,5,9H,6-8H2,(H,15,16)
InChIKeyBAVHBVZEFAGMHU-UHFFFAOYSA-N
XLogP2.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655
4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
CID 90548493
N-[3-(3-chlorophenyl)prop-2-ynyl]-4-phenylbutanamide
CID 90548466
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-cyclopentylacetamide
CID 90548372
ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate
CID 90548374
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide
CID 90548362
4-[3-(3-chloropropanoylamino)prop-1-ynyl]benzamide
CID 90549738
3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
CID 90548409
2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
CID 90548408
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 90548552
N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 90548339
1-[3-(3-chlorophenyl)prop-2-ynyl]-3-(2-fluorophenyl)urea
CID 90552840

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide?
The IUPAC name of 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide (CID 90548377) is 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide.
What is the SMILES notation for 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide?
The canonical SMILES for 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide is O=C(CCCl)NCC#Cc1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide?
The InChIKey is BAVHBVZEFAGMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO/c13-7-6-12(16)15-8-2-4-10-3-1-5-11(14)9-10/h1,3,5,9H,6-8H2,(H,15,16).
What are the key properties of 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide?
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide has a molecular weight of 256.13 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide is sourced from PubChem (CID 90548377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).