5-nitro-4-propan-2-yl-1H-pyrrol-3-ol

C7H10N2O3 — CID 141208062

IUPAC5-nitro-4-propan-2-yl-1H-pyrrol-3-ol
SMILESCC(C)c1c(O)c[nH]c1[N+](=O)[O-]
InChIInChI=1S/C7H10N2O3/c1-4(2)6-5(10)3-8-7(6)9(11)12/h3-4,8,10H,1-2H3
InChIKeyDSXROZIGNXBRJI-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.75
Rot. Bonds2

About 5-nitro-4-propan-2-yl-1H-pyrrol-3-ol

5-nitro-4-propan-2-yl-1H-pyrrol-3-ol (PubChem CID 141208062) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 5-nitro-4-propan-2-yl-1H-pyrrol-3-ol.

Molecular Properties

Compound Name5-nitro-4-propan-2-yl-1H-pyrrol-3-ol
PubChem CID141208062
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name5-nitro-4-propan-2-yl-1H-pyrrol-3-ol
SMILESCC(C)c1c(O)c[nH]c1[N+](=O)[O-]
InChIInChI=1S/C7H10N2O3/c1-4(2)6-5(10)3-8-7(6)9(11)12/h3-4,8,10H,1-2H3
InChIKeyDSXROZIGNXBRJI-UHFFFAOYSA-N
XLogP1.75
TPSA79.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-propan-2-yl-1H-pyrrol-3-ol?
The IUPAC name of 5-nitro-4-propan-2-yl-1H-pyrrol-3-ol (CID 141208062) is 5-nitro-4-propan-2-yl-1H-pyrrol-3-ol.
What is the SMILES notation for 5-nitro-4-propan-2-yl-1H-pyrrol-3-ol?
The canonical SMILES for 5-nitro-4-propan-2-yl-1H-pyrrol-3-ol is CC(C)c1c(O)c[nH]c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-propan-2-yl-1H-pyrrol-3-ol?
The InChIKey is DSXROZIGNXBRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-4(2)6-5(10)3-8-7(6)9(11)12/h3-4,8,10H,1-2H3.
What are the key properties of 5-nitro-4-propan-2-yl-1H-pyrrol-3-ol?
5-nitro-4-propan-2-yl-1H-pyrrol-3-ol has a molecular weight of 170.17 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-propan-2-yl-1H-pyrrol-3-ol is sourced from PubChem (CID 141208062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).