1-[2-(3-methyl-3-phenylcyclobutyl)-2-nitrosoethyl]pyrrole-2,5-diol

C17H20N2O3 — CID 90824893

IUPAC1-[2-(3-methyl-3-phenylcyclobutyl)-2-nitrosoethyl]pyrrole-2,5-diol
SMILESCC1(c2ccccc2)CC(C(Cn2c(O)ccc2O)N=O)C1
InChIInChI=1S/C17H20N2O3/c1-17(13-5-3-2-4-6-13)9-12(10-17)14(18-22)11-19-15(20)7-8-16(19)21/h2-8,12,14,20-21H,9-11H2,1H3
InChIKeyLAJPHVAXYAXNOZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.40
Rot. Bonds5

About 1-[2-(3-methyl-3-phenylcyclobutyl)-2-nitrosoethyl]pyrrole-2,5-diol

1-[2-(3-methyl-3-phenylcyclobutyl)-2-nitrosoethyl]pyrrole-2,5-diol (PubChem CID 90824893) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-[2-(3-methyl-3-phenylcyclobutyl)-2-nitrosoethyl]pyrrole-2,5-diol.

Molecular Properties

Compound Name1-[2-(3-methyl-3-phenylcyclobutyl)-2-nitrosoethyl]pyrrole-2,5-diol
PubChem CID90824893
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name1-[2-(3-methyl-3-phenylcyclobutyl)-2-nitrosoethyl]pyrrole-2,5-diol
SMILESCC1(c2ccccc2)CC(C(Cn2c(O)ccc2O)N=O)C1
InChIInChI=1S/C17H20N2O3/c1-17(13-5-3-2-4-6-13)9-12(10-17)14(18-22)11-19-15(20)7-8-16(19)21/h2-8,12,14,20-21H,9-11H2,1H3
InChIKeyLAJPHVAXYAXNOZ-UHFFFAOYSA-N
XLogP3.40
TPSA74.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-Methyl-3-phenylpyrrole-2,5-diol
CID 53881854
1-(2-Tert-butylphenyl)pyrrole-2,5-diol
CID 90922955
1-[(4-Fluorophenyl)-piperidin-4-ylmethyl]pyrrole-2,5-diol
CID 53871984
1-[[(3R,4S)-4-(4-fluorophenyl)-1-methylpiperidin-3-yl]methyl]pyrrole-2,5-diol
CID 53966538
1-[2-(4-Fluorophenyl)cyclopropyl]pyrrole-2,5-diol
CID 90708312
1-[2-(4-Fluorophenyl)ethyl]pyrrole-2,5-diol
CID 90738632
1-[[3-[(2,5-Dihydroxy-3-methylpyrrol-1-yl)methyl]phenyl]methyl]-3-methylpyrrole-2,5-diol
CID 53726827
1-[3-[4-(3,4-Dimethylphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 53766109
1-(1-Phenylbut-3-en-2-yl)pyrrole-2,5-diol
CID 53862360
1-[3-(4-Nitrophenyl)octyl]pyrrole-2,5-diol
CID 53966214
1-Cyclohexyl-3-(4-nitrophenyl)pyrrole-2,5-diol
CID 53968031
1-Benzylpyrrole-2,5-diol
CID 54057101

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-3-phenylcyclobutyl)-2-nitrosoethyl]pyrrole-2,5-diol?
The IUPAC name of 1-[2-(3-methyl-3-phenylcyclobutyl)-2-nitrosoethyl]pyrrole-2,5-diol (CID 90824893) is 1-[2-(3-methyl-3-phenylcyclobutyl)-2-nitrosoethyl]pyrrole-2,5-diol.
What is the SMILES notation for 1-[2-(3-methyl-3-phenylcyclobutyl)-2-nitrosoethyl]pyrrole-2,5-diol?
The canonical SMILES for 1-[2-(3-methyl-3-phenylcyclobutyl)-2-nitrosoethyl]pyrrole-2,5-diol is CC1(c2ccccc2)CC(C(Cn2c(O)ccc2O)N=O)C1.
What is the InChIKey of 1-[2-(3-methyl-3-phenylcyclobutyl)-2-nitrosoethyl]pyrrole-2,5-diol?
The InChIKey is LAJPHVAXYAXNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-17(13-5-3-2-4-6-13)9-12(10-17)14(18-22)11-19-15(20)7-8-16(19)21/h2-8,12,14,20-21H,9-11H2,1H3.
What are the key properties of 1-[2-(3-methyl-3-phenylcyclobutyl)-2-nitrosoethyl]pyrrole-2,5-diol?
1-[2-(3-methyl-3-phenylcyclobutyl)-2-nitrosoethyl]pyrrole-2,5-diol has a molecular weight of 300.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-3-phenylcyclobutyl)-2-nitrosoethyl]pyrrole-2,5-diol is sourced from PubChem (CID 90824893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).