1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene

C13H17NO2 — CID 115347611

IUPAC1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
SMILESCc1cc(C)cc(/C=C(/C(C)C)[N+](=O)[O-])c1
InChIInChI=1S/C13H17NO2/c1-9(2)13(14(15)16)8-12-6-10(3)5-11(4)7-12/h5-9H,1-4H3/b13-8-
InChIKeyRJXXAYFZNXROAD-JYRVWZFOSA-N
MW219.28 g/mol
LogP3.58
Rot. Bonds3

About 1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene

1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene (PubChem CID 115347611) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
PubChem CID115347611
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
SMILESCc1cc(C)cc(/C=C(/C(C)C)[N+](=O)[O-])c1
InChIInChI=1S/C13H17NO2/c1-9(2)13(14(15)16)8-12-6-10(3)5-11(4)7-12/h5-9H,1-4H3/b13-8-
InChIKeyRJXXAYFZNXROAD-JYRVWZFOSA-N
XLogP3.58
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene
CID 55111850
1-fluoro-2-methyl-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347811
2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]pyridine
CID 104823182
2-[(3,5-dimethylphenyl)methylidene]-3-methylbutan-1-ol
CID 79334541
6-[(Z)-3-methyl-2-nitrobut-1-enyl]-2,3-dihydro-1,4-benzodioxine
CID 115347740
1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole
CID 115347637
1-methyl-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347758
2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347703
2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan
CID 115347684
6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 115347609
2-methoxy-5-[(Z)-3-methyl-2-nitrobut-1-enyl]pyridine
CID 114938188
2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene
CID 102843694

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
The IUPAC name of 1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene (CID 115347611) is 1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene.
What is the SMILES notation for 1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
The canonical SMILES for 1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene is Cc1cc(C)cc(/C=C(/C(C)C)[N+](=O)[O-])c1.
What is the InChIKey of 1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
The InChIKey is RJXXAYFZNXROAD-JYRVWZFOSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(2)13(14(15)16)8-12-6-10(3)5-11(4)7-12/h5-9H,1-4H3/b13-8-.
What are the key properties of 1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene has a molecular weight of 219.28 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene is sourced from PubChem (CID 115347611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).