2-methyl-1-(3-methylbutyl)-4-nitropyrrole

C10H16N2O2 — CID 59918443

IUPAC2-methyl-1-(3-methylbutyl)-4-nitropyrrole
SMILESCc1cc([N+](=O)[O-])cn1CCC(C)C
InChIInChI=1S/C10H16N2O2/c1-8(2)4-5-11-7-10(12(13)14)6-9(11)3/h6-8H,4-5H2,1-3H3
InChIKeyJSIRVJRYYMNWAM-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.75
Rot. Bonds4

About 2-methyl-1-(3-methylbutyl)-4-nitropyrrole

2-methyl-1-(3-methylbutyl)-4-nitropyrrole (PubChem CID 59918443) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-4-nitropyrrole.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-4-nitropyrrole
PubChem CID59918443
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name2-methyl-1-(3-methylbutyl)-4-nitropyrrole
SMILESCc1cc([N+](=O)[O-])cn1CCC(C)C
InChIInChI=1S/C10H16N2O2/c1-8(2)4-5-11-7-10(12(13)14)6-9(11)3/h6-8H,4-5H2,1-3H3
InChIKeyJSIRVJRYYMNWAM-UHFFFAOYSA-N
XLogP2.75
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.75
H-Bond Donors ≤ 50
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 2-methyl-1-(3-methylbutyl)-4-nitropyrrole?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-4-nitropyrrole (CID 59918443) is 2-methyl-1-(3-methylbutyl)-4-nitropyrrole.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-4-nitropyrrole?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-4-nitropyrrole is Cc1cc([N+](=O)[O-])cn1CCC(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-4-nitropyrrole?
The InChIKey is JSIRVJRYYMNWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-8(2)4-5-11-7-10(12(13)14)6-9(11)3/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-methyl-1-(3-methylbutyl)-4-nitropyrrole?
2-methyl-1-(3-methylbutyl)-4-nitropyrrole has a molecular weight of 196.25 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-4-nitropyrrole is sourced from PubChem (CID 59918443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).