N-benzyl-3-chloropropanamide;oxalic acid

C12H14ClNO5 — CID 70111231

IUPACN-benzyl-3-chloropropanamide;oxalic acid
SMILESO=C(CCCl)NCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C10H12ClNO.C2H2O4/c11-7-6-10(13)12-8-9-4-2-1-3-5-9;3-1(4)2(5)6/h1-5H,6-8H2,(H,12,13);(H,3,4)(H,5,6)
InChIKeyKXRAATWLZBBRCE-UHFFFAOYSA-N
MW287.70 g/mol
LogP1.09
Rot. Bonds4

About N-benzyl-3-chloropropanamide;oxalic acid

N-benzyl-3-chloropropanamide;oxalic acid (PubChem CID 70111231) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is N-benzyl-3-chloropropanamide;oxalic acid.

Molecular Properties

Compound NameN-benzyl-3-chloropropanamide;oxalic acid
PubChem CID70111231
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC NameN-benzyl-3-chloropropanamide;oxalic acid
SMILESO=C(CCCl)NCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C10H12ClNO.C2H2O4/c11-7-6-10(13)12-8-9-4-2-1-3-5-9;3-1(4)2(5)6/h1-5H,6-8H2,(H,12,13);(H,3,4)(H,5,6)
InChIKeyKXRAATWLZBBRCE-UHFFFAOYSA-N
XLogP1.09
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-3-chloropropanamide
CID 10391
lithium;N-benzyl-3-chloropropanamide;hydride
CID 173211913
potassium;N-benzyl-3-chloropropanamide;hydride
CID 173065814
3-chloro-N-[(3-methylphenyl)methyl]propanamide
CID 60913115
N'-benzylbutanediamide
CID 4682951
6-(benzylamino)-6-oxohexanoic acid
CID 43529432
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
N-benzyl-4,4-dimethylpentanamide
CID 59836653
3-chloro-N-[(2-chlorophenyl)methyl]propanamide
CID 17126907
N-benzyl-4,4-difluorobutanamide
CID 132965820
N-benzylundecanamide
CID 5078198
N-benzyl-6-oxohexanamide
CID 172715262

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-chloropropanamide;oxalic acid?
The IUPAC name of N-benzyl-3-chloropropanamide;oxalic acid (CID 70111231) is N-benzyl-3-chloropropanamide;oxalic acid.
What is the SMILES notation for N-benzyl-3-chloropropanamide;oxalic acid?
The canonical SMILES for N-benzyl-3-chloropropanamide;oxalic acid is O=C(CCCl)NCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-3-chloropropanamide;oxalic acid?
The InChIKey is KXRAATWLZBBRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO.C2H2O4/c11-7-6-10(13)12-8-9-4-2-1-3-5-9;3-1(4)2(5)6/h1-5H,6-8H2,(H,12,13);(H,3,4)(H,5,6).
What are the key properties of N-benzyl-3-chloropropanamide;oxalic acid?
N-benzyl-3-chloropropanamide;oxalic acid has a molecular weight of 287.70 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-chloropropanamide;oxalic acid is sourced from PubChem (CID 70111231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).