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

C14H15N3O4 — CID 43447322

IUPAC6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid
SMILESN#Cc1cccc(NC(=O)NC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C14H15N3O4/c15-9-10-4-3-5-11(8-10)16-14(21)17-12(18)6-1-2-7-13(19)20/h3-5,8H,1-2,6-7H2,(H,19,20)(H2,16,17,18,21)
InChIKeyUHYNJNDPVYZQJP-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.85
Rot. Bonds6

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

6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid (PubChem CID 43447322) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid
PubChem CID43447322
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid
SMILESN#Cc1cccc(NC(=O)NC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C14H15N3O4/c15-9-10-4-3-5-11(8-10)16-14(21)17-12(18)6-1-2-7-13(19)20/h3-5,8H,1-2,6-7H2,(H,19,20)(H2,16,17,18,21)
InChIKeyUHYNJNDPVYZQJP-UHFFFAOYSA-N
XLogP1.85
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447186
6-[(3-chlorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447317
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
N-[(3-cyanophenyl)carbamothioyl]hexanamide
CID 4954024
N-(3-cyanophenyl)octanamide
CID 4958584
6-(3-ethynylanilino)-6-oxohexanoic acid
CID 43529234
N-(3-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982247
4-butylsulfanyl-N-(3-cyanophenyl)butanamide
CID 43615804
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
1-(3-cyanophenyl)-3-(3-hydroxypropyl)urea
CID 43428235

Frequently Asked Questions

What is the IUPAC name of 6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid (CID 43447322) is 6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid is N#Cc1cccc(NC(=O)NC(=O)CCCCC(=O)O)c1.
What is the InChIKey of 6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid?
The InChIKey is UHYNJNDPVYZQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c15-9-10-4-3-5-11(8-10)16-14(21)17-12(18)6-1-2-7-13(19)20/h3-5,8H,1-2,6-7H2,(H,19,20)(H2,16,17,18,21).
What are the key properties of 6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid?
6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-cyanophenyl)carbamoylamino]-6-oxohexanoic acid is sourced from PubChem (CID 43447322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).