1-methyl-3-(4-methyl-2-nitropent-1-enyl)pyrrole

C11H16N2O2 — CID 77136050

IUPAC1-methyl-3-(4-methyl-2-nitropent-1-enyl)pyrrole
SMILESCC(C)CC(=Cc1ccn(C)c1)[N+](=O)[O-]
InChIInChI=1S/C11H16N2O2/c1-9(2)6-11(13(14)15)7-10-4-5-12(3)8-10/h4-5,7-9H,6H2,1-3H3
InChIKeyUCTZRTPXJFQBHC-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.69
Rot. Bonds4

About 1-methyl-3-(4-methyl-2-nitropent-1-enyl)pyrrole

1-methyl-3-(4-methyl-2-nitropent-1-enyl)pyrrole (PubChem CID 77136050) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1-methyl-3-(4-methyl-2-nitropent-1-enyl)pyrrole.

Molecular Properties

Compound Name1-methyl-3-(4-methyl-2-nitropent-1-enyl)pyrrole
PubChem CID77136050
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1-methyl-3-(4-methyl-2-nitropent-1-enyl)pyrrole
SMILESCC(C)CC(=Cc1ccn(C)c1)[N+](=O)[O-]
InChIInChI=1S/C11H16N2O2/c1-9(2)6-11(13(14)15)7-10-4-5-12(3)8-10/h4-5,7-9H,6H2,1-3H3
InChIKeyUCTZRTPXJFQBHC-UHFFFAOYSA-N
XLogP2.69
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.69
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 1-methyl-3-(4-methyl-2-nitropent-1-enyl)pyrrole?
The IUPAC name of 1-methyl-3-(4-methyl-2-nitropent-1-enyl)pyrrole (CID 77136050) is 1-methyl-3-(4-methyl-2-nitropent-1-enyl)pyrrole.
What is the SMILES notation for 1-methyl-3-(4-methyl-2-nitropent-1-enyl)pyrrole?
The canonical SMILES for 1-methyl-3-(4-methyl-2-nitropent-1-enyl)pyrrole is CC(C)CC(=Cc1ccn(C)c1)[N+](=O)[O-].
What is the InChIKey of 1-methyl-3-(4-methyl-2-nitropent-1-enyl)pyrrole?
The InChIKey is UCTZRTPXJFQBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-9(2)6-11(13(14)15)7-10-4-5-12(3)8-10/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 1-methyl-3-(4-methyl-2-nitropent-1-enyl)pyrrole?
1-methyl-3-(4-methyl-2-nitropent-1-enyl)pyrrole has a molecular weight of 208.26 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methyl-2-nitropent-1-enyl)pyrrole is sourced from PubChem (CID 77136050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).