2-nitro-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole

C19H28N2O2 — CID 53319145

IUPAC2-nitro-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole
SMILESCC(C)=CCC/C(C)=C\CC/C(C)=C\Cc1c[nH]c([N+](=O)[O-])c1
InChIInChI=1S/C19H28N2O2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-13-19(20-14-18)21(22)23/h7,9,11,13-14,20H,5-6,8,10,12H2,1-4H3/b16-9-,17-11-
InChIKeySDKSFPZFFMRPPX-GESPRJTDSA-N
MW316.45 g/mol
LogP5.88
Rot. Bonds9

About 2-nitro-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole

2-nitro-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole (PubChem CID 53319145) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-nitro-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole.

Molecular Properties

Compound Name2-nitro-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole
PubChem CID53319145
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name2-nitro-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole
SMILESCC(C)=CCC/C(C)=C\CC/C(C)=C\Cc1c[nH]c([N+](=O)[O-])c1
InChIInChI=1S/C19H28N2O2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-13-19(20-14-18)21(22)23/h7,9,11,13-14,20H,5-6,8,10,12H2,1-4H3/b16-9-,17-11-
InChIKeySDKSFPZFFMRPPX-GESPRJTDSA-N
XLogP5.88
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.45
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-nitro-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole?
The IUPAC name of 2-nitro-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole (CID 53319145) is 2-nitro-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole.
What is the SMILES notation for 2-nitro-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole?
The canonical SMILES for 2-nitro-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole is CC(C)=CCC/C(C)=C\CC/C(C)=C\Cc1c[nH]c([N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole?
The InChIKey is SDKSFPZFFMRPPX-GESPRJTDSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-13-19(20-14-18)21(22)23/h7,9,11,13-14,20H,5-6,8,10,12H2,1-4H3/b16-9-,17-11-.
What are the key properties of 2-nitro-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole?
2-nitro-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole has a molecular weight of 316.45 g/mol, XLogP of 5.88, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-pyrrole is sourced from PubChem (CID 53319145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).