1,2-dimethyl-4-nitropyrrole

C6H8N2O2 — CID 12511632

IUPAC1,2-dimethyl-4-nitropyrrole
SMILESCc1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C6H8N2O2/c1-5-3-6(8(9)10)4-7(5)2/h3-4H,1-2H3
InChIKeyOTLSSHYOWUSBFD-UHFFFAOYSA-N
MW140.14 g/mol
LogP1.24
Rot. Bonds1

About 1,2-dimethyl-4-nitropyrrole

1,2-dimethyl-4-nitropyrrole (PubChem CID 12511632) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 1,2-dimethyl-4-nitropyrrole.

Molecular Properties

Compound Name1,2-dimethyl-4-nitropyrrole
PubChem CID12511632
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name1,2-dimethyl-4-nitropyrrole
SMILESCc1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C6H8N2O2/c1-5-3-6(8(9)10)4-7(5)2/h3-4H,1-2H3
InChIKeyOTLSSHYOWUSBFD-UHFFFAOYSA-N
XLogP1.24
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 51.24
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 1,2-dimethyl-4-nitropyrrole?
The IUPAC name of 1,2-dimethyl-4-nitropyrrole (CID 12511632) is 1,2-dimethyl-4-nitropyrrole.
What is the SMILES notation for 1,2-dimethyl-4-nitropyrrole?
The canonical SMILES for 1,2-dimethyl-4-nitropyrrole is Cc1cc([N+](=O)[O-])cn1C.
What is the InChIKey of 1,2-dimethyl-4-nitropyrrole?
The InChIKey is OTLSSHYOWUSBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-5-3-6(8(9)10)4-7(5)2/h3-4H,1-2H3.
What are the key properties of 1,2-dimethyl-4-nitropyrrole?
1,2-dimethyl-4-nitropyrrole has a molecular weight of 140.14 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-4-nitropyrrole is sourced from PubChem (CID 12511632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).