[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamic acid

C11H15N3O5 — CID 67800187

IUPAC[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamic acid
SMILESO=C(O)NNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H15N3O5/c15-8(12-13-11(18)19)4-2-1-3-7-14-9(16)5-6-10(14)17/h5-6,13H,1-4,7H2,(H,12,15)(H,18,19)
InChIKeyKOQZZRZLKFIQNI-UHFFFAOYSA-N
MW269.26 g/mol
LogP-0.23
Rot. Bonds6

About [6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamic acid

[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamic acid (PubChem CID 67800187) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is [6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamic acid.

Molecular Properties

Compound Name[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamic acid
PubChem CID67800187
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamic acid
SMILESO=C(O)NNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H15N3O5/c15-8(12-13-11(18)19)4-2-1-3-7-14-9(16)5-6-10(14)17/h5-6,13H,1-4,7H2,(H,12,15)(H,18,19)
InChIKeyKOQZZRZLKFIQNI-UHFFFAOYSA-N
XLogP-0.23
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Maleimidohexanehydrazide Trifluoroacetate
CID 23509306
E-Maleimidocaproic acid hydrazine hydrochloride
CID 44119987
6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanehydrazide
CID 4170354
N-kappa-Maleimidoundecanoic acid hydrazide trifluoroacetate (1:1)
CID 156026938
6-(2,5-dioxopyrrol-1-yl)-N'-(trifluoromethyl)hexanehydrazide
CID 68257764
6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N'-methylhexanehydrazide trifluoroacetate
CID 70980470
EMCH (N-(epsilon-maleimidocaproic acid) hydrazide, trifluoroacetic acid salt)
CID 124202982
5-(2,5-Dioxopyrrol-1-yl)pentanehydrazide;2,2,2-trifluoroacetic acid
CID 156026746
11-Maleimidoundecanoic Acid Hydrazide
CID 4438236
4-(2,5-Dioxopyrrol-1-yl)hexanehydrazide
CID 68491833
[4-(2,5-Dioxopyrrol-1-yl)butanoylamino]carbamic acid
CID 68634628
6-(2,5-dioxopyrrol-1-yl)-N'-methylhexanehydrazide
CID 70790417

Frequently Asked Questions

What is the IUPAC name of [6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamic acid?
The IUPAC name of [6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamic acid (CID 67800187) is [6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamic acid.
What is the SMILES notation for [6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamic acid?
The canonical SMILES for [6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamic acid is O=C(O)NNC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of [6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamic acid?
The InChIKey is KOQZZRZLKFIQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c15-8(12-13-11(18)19)4-2-1-3-7-14-9(16)5-6-10(14)17/h5-6,13H,1-4,7H2,(H,12,15)(H,18,19).
What are the key properties of [6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamic acid?
[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamic acid has a molecular weight of 269.26 g/mol, XLogP of -0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,5-dioxopyrrol-1-yl)hexanoylamino]carbamic acid is sourced from PubChem (CID 67800187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).