[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol

C20H20N2O3 — CID 57403125

IUPAC[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol
SMILESCc1c(CO)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C20H20N2O3/c1-14-19(13-23)20(17-8-10-18(11-9-17)22(24)25)15(2)21(14)12-16-6-4-3-5-7-16/h3-11,23H,12-13H2,1-2H3
InChIKeyGGFDZIYIMIQGQP-UHFFFAOYSA-N
MW336.39 g/mol
LogP4.22
Rot. Bonds5

About [1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol

[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol (PubChem CID 57403125) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is [1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol.

Molecular Properties

Compound Name[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol
PubChem CID57403125
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol
SMILESCc1c(CO)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIInChI=1S/C20H20N2O3/c1-14-19(13-23)20(17-8-10-18(11-9-17)22(24)25)15(2)21(14)12-16-6-4-3-5-7-16/h3-11,23H,12-13H2,1-2H3
InChIKeyGGFDZIYIMIQGQP-UHFFFAOYSA-N
XLogP4.22
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol?
The IUPAC name of [1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol (CID 57403125) is [1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol.
What is the SMILES notation for [1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol?
The canonical SMILES for [1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol is Cc1c(CO)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1.
What is the InChIKey of [1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol?
The InChIKey is GGFDZIYIMIQGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14-19(13-23)20(17-8-10-18(11-9-17)22(24)25)15(2)21(14)12-16-6-4-3-5-7-16/h3-11,23H,12-13H2,1-2H3.
What are the key properties of [1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol?
[1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol has a molecular weight of 336.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol is sourced from PubChem (CID 57403125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).