6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid

C13H15ClN2O4 — CID 43447317

IUPAC6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H15ClN2O4/c14-9-4-3-5-10(8-9)15-13(20)16-11(17)6-1-2-7-12(18)19/h3-5,8H,1-2,6-7H2,(H,18,19)(H2,15,16,17,20)
InChIKeyHMCYIAHHRIKCQN-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.63
Rot. Bonds6

About 6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid

6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid (PubChem CID 43447317) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid
PubChem CID43447317
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C13H15ClN2O4/c14-9-4-3-5-10(8-9)15-13(20)16-11(17)6-1-2-7-12(18)19/h3-5,8H,1-2,6-7H2,(H,18,19)(H2,15,16,17,20)
InChIKeyHMCYIAHHRIKCQN-UHFFFAOYSA-N
XLogP2.63
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.63
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-[(3-chlorophenyl)carbamoylamino]hexanoic acid
CID 13414912
6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447322
6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447186
N,N'-bis(3-chlorophenyl)pentanediamide
CID 1011389
6-[(2,5-dichlorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447201
1-(3-chlorophenyl)-3-(heptanoylamino)urea
CID 5162671
4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746367
N-(3-chlorophenyl)-4-(methylamino)butanamide
CID 60843448
2-[[2-[(3-chlorophenyl)carbamoylamino]acetyl]amino]acetic acid
CID 5003130
6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 65435210
5-[(4-chloro-3-methoxyphenyl)carbamoylamino]-5-oxopentanoic acid
CID 107622131
6-[2-(3-chlorophenyl)ethylamino]-6-oxohexanoic acid
CID 43579976

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid (CID 43447317) is 6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid?
The InChIKey is HMCYIAHHRIKCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-9-4-3-5-10(8-9)15-13(20)16-11(17)6-1-2-7-12(18)19/h3-5,8H,1-2,6-7H2,(H,18,19)(H2,15,16,17,20).
What are the key properties of 6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid?
6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid has a molecular weight of 298.73 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid is sourced from PubChem (CID 43447317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).