1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]benzene

C11H13NO5 — CID 5354916

IUPAC1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]benzene
SMILESCOc1cc(/C=C/[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C11H13NO5/c1-15-9-6-8(4-5-12(13)14)7-10(16-2)11(9)17-3/h4-7H,1-3H3/b5-4+
InChIKeyPEPYBEJQAIGLRE-SNAWJCMRSA-N
MW239.23 g/mol
LogP1.96
Rot. Bonds5

About 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]benzene

1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]benzene (PubChem CID 5354916) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]benzene
PubChem CID5354916
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]benzene
SMILESCOc1cc(/C=C/[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C11H13NO5/c1-15-9-6-8(4-5-12(13)14)7-10(16-2)11(9)17-3/h4-7H,1-3H3/b5-4+
InChIKeyPEPYBEJQAIGLRE-SNAWJCMRSA-N
XLogP1.96
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.96
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

Elemicin
CID 10248
Isoelemicin
CID 5318557
3,4,5-Trimethoxytoluene
CID 80922
2-Methoxy-4-((E)-2-nitrovinyl)phenol
CID 638439
1-Methoxy-3-(2-nitrovinyl)benzene
CID 710751
3,4,5-Trimethoxybenzonitrile
CID 15892
1-(3,4-Dimethoxyphenyl)-2-nitropropene
CID 636709
Benzene, 2,4-dimethoxy-1-(2-nitroethenyl)-
CID 688224
1,2-Dimethoxy-4-(2-nitrovinyl)benzene
CID 709688
Trans-2,3-dimethoxy-beta-nitrostyrene
CID 5380390
(3,4,5-Trimethoxybenzylidene)malononitrile
CID 21888
3,4,5-Trimethoxybenzaldehyde oxime
CID 6875502

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]benzene (CID 5354916) is 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]benzene is COc1cc(/C=C/[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]benzene?
The InChIKey is PEPYBEJQAIGLRE-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H13NO5/c1-15-9-6-8(4-5-12(13)14)7-10(16-2)11(9)17-3/h4-7H,1-3H3/b5-4+.
What are the key properties of 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]benzene?
1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]benzene has a molecular weight of 239.23 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-[(E)-2-nitroethenyl]benzene is sourced from PubChem (CID 5354916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).