4-methyl-5-[(1E)-2-nitrobuta-1,3-dienyl]-2,3-dihydro-1H-pyrrole

C9H12N2O2 — CID 142118308

IUPAC4-methyl-5-[(1E)-2-nitrobuta-1,3-dienyl]-2,3-dihydro-1H-pyrrole
SMILESC=C/C(=C\C1=C(C)CCN1)[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-3-8(11(12)13)6-9-7(2)4-5-10-9/h3,6,10H,1,4-5H2,2H3/b8-6+
InChIKeyVCAKIUWUCYDQST-SOFGYWHQSA-N
MW180.21 g/mol
LogP1.60
Rot. Bonds3

About 4-methyl-5-[(1E)-2-nitrobuta-1,3-dienyl]-2,3-dihydro-1H-pyrrole

4-methyl-5-[(1E)-2-nitrobuta-1,3-dienyl]-2,3-dihydro-1H-pyrrole (PubChem CID 142118308) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-methyl-5-[(1E)-2-nitrobuta-1,3-dienyl]-2,3-dihydro-1H-pyrrole.

Molecular Properties

Compound Name4-methyl-5-[(1E)-2-nitrobuta-1,3-dienyl]-2,3-dihydro-1H-pyrrole
PubChem CID142118308
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-methyl-5-[(1E)-2-nitrobuta-1,3-dienyl]-2,3-dihydro-1H-pyrrole
SMILESC=C/C(=C\C1=C(C)CCN1)[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-3-8(11(12)13)6-9-7(2)4-5-10-9/h3,6,10H,1,4-5H2,2H3/b8-6+
InChIKeyVCAKIUWUCYDQST-SOFGYWHQSA-N
XLogP1.60
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.60
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[(1E)-2-nitrobuta-1,3-dienyl]-2,3-dihydro-1H-pyrrole?
The IUPAC name of 4-methyl-5-[(1E)-2-nitrobuta-1,3-dienyl]-2,3-dihydro-1H-pyrrole (CID 142118308) is 4-methyl-5-[(1E)-2-nitrobuta-1,3-dienyl]-2,3-dihydro-1H-pyrrole.
What is the SMILES notation for 4-methyl-5-[(1E)-2-nitrobuta-1,3-dienyl]-2,3-dihydro-1H-pyrrole?
The canonical SMILES for 4-methyl-5-[(1E)-2-nitrobuta-1,3-dienyl]-2,3-dihydro-1H-pyrrole is C=C/C(=C\C1=C(C)CCN1)[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-[(1E)-2-nitrobuta-1,3-dienyl]-2,3-dihydro-1H-pyrrole?
The InChIKey is VCAKIUWUCYDQST-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-8(11(12)13)6-9-7(2)4-5-10-9/h3,6,10H,1,4-5H2,2H3/b8-6+.
What are the key properties of 4-methyl-5-[(1E)-2-nitrobuta-1,3-dienyl]-2,3-dihydro-1H-pyrrole?
4-methyl-5-[(1E)-2-nitrobuta-1,3-dienyl]-2,3-dihydro-1H-pyrrole has a molecular weight of 180.21 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[(1E)-2-nitrobuta-1,3-dienyl]-2,3-dihydro-1H-pyrrole is sourced from PubChem (CID 142118308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).