3-(1H-pyrrol-2-yl)propyl hydrogen carbonate

C8H11NO3 — CID 150891506

IUPAC3-(1H-pyrrol-2-yl)propyl hydrogen carbonate
SMILESO=C(O)OCCCc1ccc[nH]1
InChIInChI=1S/C8H11NO3/c10-8(11)12-6-2-4-7-3-1-5-9-7/h1,3,5,9H,2,4,6H2,(H,10,11)
InChIKeyKYCOCMBWIGJSAD-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.64
Rot. Bonds4

About 3-(1H-pyrrol-2-yl)propyl hydrogen carbonate

3-(1H-pyrrol-2-yl)propyl hydrogen carbonate (PubChem CID 150891506) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-(1H-pyrrol-2-yl)propyl hydrogen carbonate.

Molecular Properties

Compound Name3-(1H-pyrrol-2-yl)propyl hydrogen carbonate
PubChem CID150891506
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-(1H-pyrrol-2-yl)propyl hydrogen carbonate
SMILESO=C(O)OCCCc1ccc[nH]1
InChIInChI=1S/C8H11NO3/c10-8(11)12-6-2-4-7-3-1-5-9-7/h1,3,5,9H,2,4,6H2,(H,10,11)
InChIKeyKYCOCMBWIGJSAD-UHFFFAOYSA-N
XLogP1.64
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1H-pyrrol-2-yl)propyl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-pyrrol-2-yl)acetic acid;4-(1H-pyrrol-2-yl)butanoic acid;6-(1H-pyrrol-2-yl)hexanoic acid;3-(1H-pyrrol-2-yl)propanoic acid;11-(1H-pyrrol-2-yl)undecanoic acid
CID 67904968
4-(1H-pyrrol-2-yl)butylboronic acid
CID 57112268
2-[2-(1H-pyrrol-2-yl)ethylamino]acetic acid
CID 83635683
2-[carboxymethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]acetic acid
CID 67686258
3-(2-methylphenyl)propyl hydrogen carbonate
CID 150352132
2-hexacosyl-1H-pyrrole
CID 173177329
2-methyl-5-(1H-pyrrol-2-yl)pentan-2-amine
CID 116925231
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
benzyl 2-(1H-pyrrol-2-yl)acetate
CID 175566769
2-(2-ethenoxyethyl)-1H-pyrrole
CID 18539708
2-pentyl-1H-azonine
CID 174935963
2-[6-(1H-pyrrol-2-yl)hexoxy]-3,1-benzoxazin-4-one
CID 22992152

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrol-2-yl)propyl hydrogen carbonate?
The IUPAC name of 3-(1H-pyrrol-2-yl)propyl hydrogen carbonate (CID 150891506) is 3-(1H-pyrrol-2-yl)propyl hydrogen carbonate.
What is the SMILES notation for 3-(1H-pyrrol-2-yl)propyl hydrogen carbonate?
The canonical SMILES for 3-(1H-pyrrol-2-yl)propyl hydrogen carbonate is O=C(O)OCCCc1ccc[nH]1.
What is the InChIKey of 3-(1H-pyrrol-2-yl)propyl hydrogen carbonate?
The InChIKey is KYCOCMBWIGJSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c10-8(11)12-6-2-4-7-3-1-5-9-7/h1,3,5,9H,2,4,6H2,(H,10,11).
What are the key properties of 3-(1H-pyrrol-2-yl)propyl hydrogen carbonate?
3-(1H-pyrrol-2-yl)propyl hydrogen carbonate has a molecular weight of 169.18 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrol-2-yl)propyl hydrogen carbonate is sourced from PubChem (CID 150891506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).