1-(5-isocyanatopentyl)pyrrole-2,5-diol

C10H14N2O3 — CID 54242631

IUPAC1-(5-isocyanatopentyl)pyrrole-2,5-diol
SMILESO=C=NCCCCCn1c(O)ccc1O
InChIInChI=1S/C10H14N2O3/c13-8-11-6-2-1-3-7-12-9(14)4-5-10(12)15/h4-5,14-15H,1-3,6-7H2
InChIKeyQRBPABOCXNVOFH-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.41
Rot. Bonds6

About 1-(5-isocyanatopentyl)pyrrole-2,5-diol

1-(5-isocyanatopentyl)pyrrole-2,5-diol (PubChem CID 54242631) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 1-(5-isocyanatopentyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name1-(5-isocyanatopentyl)pyrrole-2,5-diol
PubChem CID54242631
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name1-(5-isocyanatopentyl)pyrrole-2,5-diol
SMILESO=C=NCCCCCn1c(O)ccc1O
InChIInChI=1S/C10H14N2O3/c13-8-11-6-2-1-3-7-12-9(14)4-5-10(12)15/h4-5,14-15H,1-3,6-7H2
InChIKeyQRBPABOCXNVOFH-UHFFFAOYSA-N
XLogP1.41
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-1H-pyrrol-2-ol
CID 13795008
1-Methylpyrrole-2,5-diol
CID 21326740
1-(2,5-Dihydroxypyrrol-1-yl)propan-1-one
CID 53632841
4-(2,5-dihydroxypyrrol-1-yl)-3-oxobutanethioic S-acid
CID 53733589
3-(2,5-Dihydroxypyrrol-1-yl)propanoic acid
CID 53739330
1-Iodopyrrole-2,5-diol
CID 53748320
1-Chloropyrrole-2,5-diol
CID 53783263
1-Hydroxypyrrole-2,5-diol
CID 53887891
1-(Hydroxymethyl)pyrrole-2,5-diol
CID 54060161
1-Ethylpyrrole-2,5-diol
CID 54068298
1-[(2,5-Dihydroxypyrrol-1-yl)methyl]pyrrole-2,5-diol
CID 54124926
S-acetyl 2-(2,5-dihydroxypyrrol-1-yl)ethanethioate
CID 54217813

Frequently Asked Questions

What is the IUPAC name of 1-(5-isocyanatopentyl)pyrrole-2,5-diol?
The IUPAC name of 1-(5-isocyanatopentyl)pyrrole-2,5-diol (CID 54242631) is 1-(5-isocyanatopentyl)pyrrole-2,5-diol.
What is the SMILES notation for 1-(5-isocyanatopentyl)pyrrole-2,5-diol?
The canonical SMILES for 1-(5-isocyanatopentyl)pyrrole-2,5-diol is O=C=NCCCCCn1c(O)ccc1O.
What is the InChIKey of 1-(5-isocyanatopentyl)pyrrole-2,5-diol?
The InChIKey is QRBPABOCXNVOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c13-8-11-6-2-1-3-7-12-9(14)4-5-10(12)15/h4-5,14-15H,1-3,6-7H2.
What are the key properties of 1-(5-isocyanatopentyl)pyrrole-2,5-diol?
1-(5-isocyanatopentyl)pyrrole-2,5-diol has a molecular weight of 210.23 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-isocyanatopentyl)pyrrole-2,5-diol is sourced from PubChem (CID 54242631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).