[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid

C13H17N3O5 — CID 135315606

IUPAC[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid
SMILESO=C(O)NNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H17N3O5/c17-10-5-6-11(18)16(10)7-8-1-3-9(4-2-8)12(19)14-15-13(20)21/h5-6,8-9,15H,1-4,7H2,(H,14,19)(H,20,21)
InChIKeyVVQATGUMJXYYAT-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.02
Rot. Bonds3

About [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid

[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid (PubChem CID 135315606) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid.

Molecular Properties

Compound Name[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid
PubChem CID135315606
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid
SMILESO=C(O)NNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C13H17N3O5/c17-10-5-6-11(18)16(10)7-8-1-3-9(4-2-8)12(19)14-15-13(20)21/h5-6,8-9,15H,1-4,7H2,(H,14,19)(H,20,21)
InChIKeyVVQATGUMJXYYAT-UHFFFAOYSA-N
XLogP0.02
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid?
The IUPAC name of [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid (CID 135315606) is [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid.
What is the SMILES notation for [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid?
The canonical SMILES for [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid is O=C(O)NNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid?
The InChIKey is VVQATGUMJXYYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c17-10-5-6-11(18)16(10)7-8-1-3-9(4-2-8)12(19)14-15-13(20)21/h5-6,8-9,15H,1-4,7H2,(H,14,19)(H,20,21).
What are the key properties of [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid?
[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid has a molecular weight of 295.30 g/mol, XLogP of 0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]carbamic acid is sourced from PubChem (CID 135315606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).