pyrrol-1-ylcarbamic acid

C5H6N2O2 — CID 19001196

IUPACpyrrol-1-ylcarbamic acid
SMILESO=C(O)Nn1cccc1
InChIInChI=1S/C5H6N2O2/c8-5(9)6-7-3-1-2-4-7/h1-4,6H,(H,8,9)
InChIKeyTYXRDYXLNUFHHC-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.71
Rot. Bonds1

About pyrrol-1-ylcarbamic acid

pyrrol-1-ylcarbamic acid (PubChem CID 19001196) has the molecular formula C5H6N2O2 and a molecular weight of 126.11 g/mol. Its IUPAC name is pyrrol-1-ylcarbamic acid.

Molecular Properties

Compound Namepyrrol-1-ylcarbamic acid
PubChem CID19001196
Molecular FormulaC5H6N2O2
Molecular Weight126.11 g/mol
Exact Mass126.04
IUPAC Namepyrrol-1-ylcarbamic acid
SMILESO=C(O)Nn1cccc1
InChIInChI=1S/C5H6N2O2/c8-5(9)6-7-3-1-2-4-7/h1-4,6H,(H,8,9)
InChIKeyTYXRDYXLNUFHHC-UHFFFAOYSA-N
XLogP0.71
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pyrrol-1-ylcarbamic acid?
The IUPAC name of pyrrol-1-ylcarbamic acid (CID 19001196) is pyrrol-1-ylcarbamic acid.
What is the SMILES notation for pyrrol-1-ylcarbamic acid?
The canonical SMILES for pyrrol-1-ylcarbamic acid is O=C(O)Nn1cccc1.
What is the InChIKey of pyrrol-1-ylcarbamic acid?
The InChIKey is TYXRDYXLNUFHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2/c8-5(9)6-7-3-1-2-4-7/h1-4,6H,(H,8,9).
What are the key properties of pyrrol-1-ylcarbamic acid?
pyrrol-1-ylcarbamic acid has a molecular weight of 126.11 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrol-1-ylcarbamic acid is sourced from PubChem (CID 19001196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).