1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole

C16H18N2O2 — CID 126012858

IUPAC1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole
SMILESCc1cccc(C)c1-n1c(C)cc(/C=C\[N+](=O)[O-])c1C
InChIInChI=1S/C16H18N2O2/c1-11-6-5-7-12(2)16(11)18-13(3)10-15(14(18)4)8-9-17(19)20/h5-10H,1-4H3/b9-8-
InChIKeyIKCBNVYPDQVQCO-HJWRWDBZSA-N
MW270.33 g/mol
LogP3.96
Rot. Bonds3

About 1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole

1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole (PubChem CID 126012858) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole
PubChem CID126012858
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole
SMILESCc1cccc(C)c1-n1c(C)cc(/C=C\[N+](=O)[O-])c1C
InChIInChI=1S/C16H18N2O2/c1-11-6-5-7-12(2)16(11)18-13(3)10-15(14(18)4)8-9-17(19)20/h5-10H,1-4H3/b9-8-
InChIKeyIKCBNVYPDQVQCO-HJWRWDBZSA-N
XLogP3.96
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
CID 880088
3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]benzoic acid
CID 1494210
2-[2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
CID 126209341
(E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 39368318
3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]pyridine
CID 879890
1,3-dimethyl-2-[(E)-2-nitroethenyl]benzene
CID 23502673
2-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]propanedinitrile
CID 3770410
N-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3567003
1,2-bis(2-nitroethenyl)benzene
CID 154283712
2-chloro-8-methyl-3-(2-nitroethenyl)quinoline
CID 53396799
(5Z)-5-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 124583555
3-[2,5-dimethyl-3-(2-nitroethenyl)pyrrol-1-yl]-2-methylquinazolin-4-one
CID 3650080

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole?
The IUPAC name of 1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole (CID 126012858) is 1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole?
The canonical SMILES for 1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole is Cc1cccc(C)c1-n1c(C)cc(/C=C\[N+](=O)[O-])c1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole?
The InChIKey is IKCBNVYPDQVQCO-HJWRWDBZSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-6-5-7-12(2)16(11)18-13(3)10-15(14(18)4)8-9-17(19)20/h5-10H,1-4H3/b9-8-.
What are the key properties of 1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole?
1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole has a molecular weight of 270.33 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-2,5-dimethyl-3-[(Z)-2-nitroethenyl]pyrrole is sourced from PubChem (CID 126012858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).