6-[2-(4-nitrophenyl)pyrrol-2-yl]hexan-1-ol

C16H20N2O3 — CID 90756830

IUPAC6-[2-(4-nitrophenyl)pyrrol-2-yl]hexan-1-ol
SMILESO=[N+]([O-])c1ccc(C2(CCCCCCO)C=CC=N2)cc1
InChIInChI=1S/C16H20N2O3/c19-13-4-2-1-3-10-16(11-5-12-17-16)14-6-8-15(9-7-14)18(20)21/h5-9,11-12,19H,1-4,10,13H2
InChIKeyKFOBVCPXZFIKQV-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.37
Rot. Bonds8

About 6-[2-(4-nitrophenyl)pyrrol-2-yl]hexan-1-ol

6-[2-(4-nitrophenyl)pyrrol-2-yl]hexan-1-ol (PubChem CID 90756830) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 6-[2-(4-nitrophenyl)pyrrol-2-yl]hexan-1-ol.

Molecular Properties

Compound Name6-[2-(4-nitrophenyl)pyrrol-2-yl]hexan-1-ol
PubChem CID90756830
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name6-[2-(4-nitrophenyl)pyrrol-2-yl]hexan-1-ol
SMILESO=[N+]([O-])c1ccc(C2(CCCCCCO)C=CC=N2)cc1
InChIInChI=1S/C16H20N2O3/c19-13-4-2-1-3-10-16(11-5-12-17-16)14-6-8-15(9-7-14)18(20)21/h5-9,11-12,19H,1-4,10,13H2
InChIKeyKFOBVCPXZFIKQV-UHFFFAOYSA-N
XLogP3.37
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6-[2-(4-nitrophenyl)pyrrol-2-yl]hexan-1-ol?
The IUPAC name of 6-[2-(4-nitrophenyl)pyrrol-2-yl]hexan-1-ol (CID 90756830) is 6-[2-(4-nitrophenyl)pyrrol-2-yl]hexan-1-ol.
What is the SMILES notation for 6-[2-(4-nitrophenyl)pyrrol-2-yl]hexan-1-ol?
The canonical SMILES for 6-[2-(4-nitrophenyl)pyrrol-2-yl]hexan-1-ol is O=[N+]([O-])c1ccc(C2(CCCCCCO)C=CC=N2)cc1.
What is the InChIKey of 6-[2-(4-nitrophenyl)pyrrol-2-yl]hexan-1-ol?
The InChIKey is KFOBVCPXZFIKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-13-4-2-1-3-10-16(11-5-12-17-16)14-6-8-15(9-7-14)18(20)21/h5-9,11-12,19H,1-4,10,13H2.
What are the key properties of 6-[2-(4-nitrophenyl)pyrrol-2-yl]hexan-1-ol?
6-[2-(4-nitrophenyl)pyrrol-2-yl]hexan-1-ol has a molecular weight of 288.35 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-nitrophenyl)pyrrol-2-yl]hexan-1-ol is sourced from PubChem (CID 90756830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).