3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol

C14H16N2O3 — CID 57115826

IUPAC3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol
SMILESCC(CCO)c1cc(-c2ccc([N+](=O)[O-])cc2)c[nH]1
InChIInChI=1S/C14H16N2O3/c1-10(6-7-17)14-8-12(9-15-14)11-2-4-13(5-3-11)16(18)19/h2-5,8-10,15,17H,6-7H2,1H3
InChIKeyAFEWTGDASNRMQS-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.08
Rot. Bonds5

About 3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol

3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol (PubChem CID 57115826) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol.

Molecular Properties

Compound Name3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol
PubChem CID57115826
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol
SMILESCC(CCO)c1cc(-c2ccc([N+](=O)[O-])cc2)c[nH]1
InChIInChI=1S/C14H16N2O3/c1-10(6-7-17)14-8-12(9-15-14)11-2-4-13(5-3-11)16(18)19/h2-5,8-10,15,17H,6-7H2,1H3
InChIKeyAFEWTGDASNRMQS-UHFFFAOYSA-N
XLogP3.08
TPSA79.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol 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-chloro-4-(4-nitrophenyl)-1H-pyrrole
CID 143271381
4-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]-2,6-dipropylphenol
CID 57211478
12-(4-nitrophenyl)tridecan-1-ol
CID 173362113
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
3-(2-iodo-4-nitrophenyl)sulfanylbutan-1-ol
CID 66136319
2-methyl-1-(6-nitro-1H-indol-3-yl)butan-1-one
CID 43308954
4-methyl-2-(4-nitrophenyl)-1H-pyrrole
CID 102097290
ethanol;1-methyl-4-nitrobenzene
CID 91088173
3-(4-nitrophenyl)phenol
CID 15743438
3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol
CID 66092473
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide
CID 103751033

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol?
The IUPAC name of 3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol (CID 57115826) is 3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol.
What is the SMILES notation for 3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol?
The canonical SMILES for 3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol is CC(CCO)c1cc(-c2ccc([N+](=O)[O-])cc2)c[nH]1.
What is the InChIKey of 3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol?
The InChIKey is AFEWTGDASNRMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10(6-7-17)14-8-12(9-15-14)11-2-4-13(5-3-11)16(18)19/h2-5,8-10,15,17H,6-7H2,1H3.
What are the key properties of 3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol?
3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol has a molecular weight of 260.29 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-nitrophenyl)-1H-pyrrol-2-yl]butan-1-ol is sourced from PubChem (CID 57115826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).