1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene

C15H21NO5 — CID 76949337

IUPAC1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene
SMILESCOc1cc(OC)c(C=C(CC(C)C)[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C15H21NO5/c1-10(2)6-11(16(17)18)7-13-14(20-4)8-12(19-3)9-15(13)21-5/h7-10H,6H2,1-5H3
InChIKeyWDKKACKJTTVQQJ-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.38
Rot. Bonds7

About 1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene

1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene (PubChem CID 76949337) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene.

Molecular Properties

Compound Name1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene
PubChem CID76949337
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene
SMILESCOc1cc(OC)c(C=C(CC(C)C)[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C15H21NO5/c1-10(2)6-11(16(17)18)7-13-14(20-4)8-12(19-3)9-15(13)21-5/h7-10H,6H2,1-5H3
InChIKeyWDKKACKJTTVQQJ-UHFFFAOYSA-N
XLogP3.38
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-methoxy-4-(4-methyl-2-nitropent-1-enyl)-1-prop-2-enoxybenzene
CID 76949377
2-[2-(bromomethyl)-3-methylbut-1-enyl]-1,3,5-trimethoxybenzene
CID 79321825
2-methyl-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-amine
CID 79330053
1,3-dimethyl-5-[(E)-4-methyl-2-nitropent-1-enyl]benzene
CID 55111850
N-ethyl-3-methyl-2-[(2,4,6-trimethoxyphenyl)methylidene]butan-1-amine
CID 79341964
1,3,5-trimethoxy-2-[2-[(4-methoxyphenyl)methylsulfonyl]-2-nitroethenyl]benzene
CID 68940905
1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene
CID 76949363
2-[2-[(4-fluorophenyl)methylsulfonyl]-2-nitroethenyl]-1,3,5-trimethoxybenzene
CID 68949558
2,2-bis(hydroxymethyl)-4-(2,4,6-trimethoxyphenyl)but-3-ene-1,3-diol
CID 134248635
1-butoxy-4-(4-methyl-2-nitropent-1-enyl)benzene
CID 76996277
2,4-dimethyl-1-(4-methyl-2-nitropent-1-enyl)benzene
CID 76948829
2,5-dimethyl-3-(4-methyl-2-nitropent-1-enyl)thiophene
CID 76949322

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene?
The IUPAC name of 1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene (CID 76949337) is 1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene.
What is the SMILES notation for 1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene?
The canonical SMILES for 1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene is COc1cc(OC)c(C=C(CC(C)C)[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene?
The InChIKey is WDKKACKJTTVQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-10(2)6-11(16(17)18)7-13-14(20-4)8-12(19-3)9-15(13)21-5/h7-10H,6H2,1-5H3.
What are the key properties of 1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene?
1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene has a molecular weight of 295.34 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxy-2-(4-methyl-2-nitropent-1-enyl)benzene is sourced from PubChem (CID 76949337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).