1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene

C11H13NO4 — CID 91402986

IUPAC1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene
SMILESC=Cc1ccc(OC)c(OCC)c1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-4-8-6-7-9(15-3)11(16-5-2)10(8)12(13)14/h4,6-7H,1,5H2,2-3H3
InChIKeyUROOHDDDVSDIJI-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.65
Rot. Bonds5

About 1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene

1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene (PubChem CID 91402986) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene
PubChem CID91402986
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene
SMILESC=Cc1ccc(OC)c(OCC)c1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-4-8-6-7-9(15-3)11(16-5-2)10(8)12(13)14/h4,6-7H,1,5H2,2-3H3
InChIKeyUROOHDDDVSDIJI-UHFFFAOYSA-N
XLogP2.65
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethenyl-3-ethoxy-4-methoxy-2-propan-2-yloxybenzene
CID 21125479
2-ethoxy-1-methoxy-3-[(Z)-2-nitroethenyl]benzene
CID 2060851
2-ethoxy-1-methoxy-3-[(E)-2-nitroethenyl]benzene
CID 896112
ethyl 2-[(3,4-dimethoxy-2-nitrophenyl)-hydroxymethyl]prop-2-enoate
CID 102413831
6-ethenyl-2-methoxy-1-nitronaphthalene
CID 11413556
2-[(E)-2-(2-ethoxy-3-methoxyphenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 6297936
3-chloro-4-methoxy-2-nitrobenzaldehyde
CID 77231457
1,2-bis(ethenyl)-4-ethoxybenzene
CID 142802318
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
1-methoxy-2,3-dinitro-4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzene
CID 24854190
1-methoxy-2-nitro-3-[(Z)-2-nitrobut-1-enyl]benzene
CID 101110358
4-ethenyl-2-methyl-3-nitropyridine
CID 74889105

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene?
The IUPAC name of 1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene (CID 91402986) is 1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene.
What is the SMILES notation for 1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene?
The canonical SMILES for 1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene is C=Cc1ccc(OC)c(OCC)c1[N+](=O)[O-].
What is the InChIKey of 1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene?
The InChIKey is UROOHDDDVSDIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-4-8-6-7-9(15-3)11(16-5-2)10(8)12(13)14/h4,6-7H,1,5H2,2-3H3.
What are the key properties of 1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene?
1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene has a molecular weight of 223.23 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene is sourced from PubChem (CID 91402986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).