6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid

C13H14Cl2N2O4 — CID 43447201

IUPAC6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl2N2O4/c14-8-5-6-9(15)10(7-8)16-13(21)17-11(18)3-1-2-4-12(19)20/h5-7H,1-4H2,(H,19,20)(H2,16,17,18,21)
InChIKeyBAVFNPGSMRRUBJ-UHFFFAOYSA-N
MW333.17 g/mol
LogP3.29
Rot. Bonds6

About 6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid

6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid (PubChem CID 43447201) has the molecular formula C13H14Cl2N2O4 and a molecular weight of 333.17 g/mol. Its IUPAC name is 6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid
PubChem CID43447201
Molecular FormulaC13H14Cl2N2O4
Molecular Weight333.17 g/mol
Exact Mass332.03
IUPAC Name6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H14Cl2N2O4/c14-8-5-6-9(15)10(7-8)16-13(21)17-11(18)3-1-2-4-12(19)20/h5-7H,1-4H2,(H,19,20)(H2,16,17,18,21)
InChIKeyBAVFNPGSMRRUBJ-UHFFFAOYSA-N
XLogP3.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-chloro-5-fluorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 107528879
5-(2,5-dichloroanilino)-5-oxopentanoic acid
CID 3516353
2-chloro-N-[(2,5-dichlorophenyl)carbamoyl]acetamide
CID 43145991
6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447317
N-(2,5-dichlorophenyl)hexanamide
CID 5055577
6-amino-N-(2,5-dichlorophenyl)hexanamide
CID 24694210
4-[(4-chloro-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746604
5-[(2,3-dichlorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931983
N-(2,5-dichlorophenyl)heptanamide
CID 3294645
5-(5-chloro-2-fluoroanilino)-5-oxopentanoic acid
CID 43396605
4-[(2-chlorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746375
5-[(3-chloro-2-methylphenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931571

Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid (CID 43447201) is 6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NC(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid?
The InChIKey is BAVFNPGSMRRUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4/c14-8-5-6-9(15)10(7-8)16-13(21)17-11(18)3-1-2-4-12(19)20/h5-7H,1-4H2,(H,19,20)(H2,16,17,18,21).
What are the key properties of 6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid?
6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid has a molecular weight of 333.17 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid is sourced from PubChem (CID 43447201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).