1H-pyrrol-3-ylmethyl formate

C6H7NO2 — CID 175341972

IUPAC1H-pyrrol-3-ylmethyl formate
SMILESO=COCc1cc[nH]c1
InChIInChI=1S/C6H7NO2/c8-5-9-4-6-1-2-7-3-6/h1-3,5,7H,4H2
InChIKeyLVJWOVRQSDTLAE-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.69
Rot. Bonds3

About 1H-pyrrol-3-ylmethyl formate

1H-pyrrol-3-ylmethyl formate (PubChem CID 175341972) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 1H-pyrrol-3-ylmethyl formate.

Molecular Properties

Compound Name1H-pyrrol-3-ylmethyl formate
PubChem CID175341972
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name1H-pyrrol-3-ylmethyl formate
SMILESO=COCc1cc[nH]c1
InChIInChI=1S/C6H7NO2/c8-5-9-4-6-1-2-7-3-6/h1-3,5,7H,4H2
InChIKeyLVJWOVRQSDTLAE-UHFFFAOYSA-N
XLogP0.69
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(phenoxymethyl)-1H-pyrrole
CID 141444367
(4-phosphanylphenyl)methyl formate
CID 91097019
[4-(ethenoxymethyl)phenyl]methyl formate
CID 139924907
ethyl formate;1H-pyrrol-3-amine;hydrochloride
CID 174584335
N-[2-(1H-pyrrol-3-yl)ethyl]formamide
CID 57296445
sodium;hydride;(4-hydroxyphenyl)methyl formate
CID 173269022
benzyl formate;1H-pyrazole
CID 175258603
ethyl formate;3-hydroxy-1H-pyridin-4-one
CID 174487569
(3,4-difluorophenyl)methyl formate
CID 87852383
(4-cyanophenyl)methyl formate
CID 18398424
4-[(1H-pyrrol-3-ylmethylamino)methyl]phenol
CID 115686154
benzyl formate;2-methylazetidine
CID 159394402

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrol-3-ylmethyl formate?
The IUPAC name of 1H-pyrrol-3-ylmethyl formate (CID 175341972) is 1H-pyrrol-3-ylmethyl formate.
What is the SMILES notation for 1H-pyrrol-3-ylmethyl formate?
The canonical SMILES for 1H-pyrrol-3-ylmethyl formate is O=COCc1cc[nH]c1.
What is the InChIKey of 1H-pyrrol-3-ylmethyl formate?
The InChIKey is LVJWOVRQSDTLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c8-5-9-4-6-1-2-7-3-6/h1-3,5,7H,4H2.
What are the key properties of 1H-pyrrol-3-ylmethyl formate?
1H-pyrrol-3-ylmethyl formate has a molecular weight of 125.13 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-3-ylmethyl formate is sourced from PubChem (CID 175341972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).