2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol

C9H8INO4 — CID 1494561

IUPAC2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol
SMILESCOc1cc(/C=C/[N+](=O)[O-])cc(I)c1O
InChIInChI=1S/C9H8INO4/c1-15-8-5-6(2-3-11(13)14)4-7(10)9(8)12/h2-5,12H,1H3/b3-2+
InChIKeyJWBSPDRKJYGSJN-NSCUHMNNSA-N
MW321.07 g/mol
LogP2.25
Rot. Bonds3

About 2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol

2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol (PubChem CID 1494561) has the molecular formula C9H8INO4 and a molecular weight of 321.07 g/mol. Its IUPAC name is 2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol.

Molecular Properties

Compound Name2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol
PubChem CID1494561
Molecular FormulaC9H8INO4
Molecular Weight321.07 g/mol
Exact Mass320.95
IUPAC Name2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol
SMILESCOc1cc(/C=C/[N+](=O)[O-])cc(I)c1O
InChIInChI=1S/C9H8INO4/c1-15-8-5-6(2-3-11(13)14)4-7(10)9(8)12/h2-5,12H,1H3/b3-2+
InChIKeyJWBSPDRKJYGSJN-NSCUHMNNSA-N
XLogP2.25
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.07
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

2-ethoxy-6-iodo-4-[(Z)-2-nitroethenyl]phenol
CID 2179477
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
2-iodo-6-methoxy-4-[(E)-2-(5-nitroquinolin-2-yl)ethenyl]phenol
CID 135557857
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
1-ethoxy-2,3-dimethoxy-5-(2-nitroethenyl)benzene
CID 86250366
2-(1-deuterio-2,2-difluoroethenoxy)-1,3-dimethoxy-5-(2-nitroethenyl)benzene
CID 172713269
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126219577
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
methyl 2-[4-[2-hydroxy-3-methoxy-5-[(E)-2-nitroethenyl]phenoxy]-3,5-dinitrophenyl]acetate
CID 6476208
2-chloro-1-methoxy-4-[(E)-2-nitroethenyl]benzene
CID 65022390
N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3413391

Frequently Asked Questions

What is the IUPAC name of 2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol?
The IUPAC name of 2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol (CID 1494561) is 2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol.
What is the SMILES notation for 2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol?
The canonical SMILES for 2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol is COc1cc(/C=C/[N+](=O)[O-])cc(I)c1O.
What is the InChIKey of 2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol?
The InChIKey is JWBSPDRKJYGSJN-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H8INO4/c1-15-8-5-6(2-3-11(13)14)4-7(10)9(8)12/h2-5,12H,1H3/b3-2+.
What are the key properties of 2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol?
2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol has a molecular weight of 321.07 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-6-methoxy-4-[(E)-2-nitroethenyl]phenol is sourced from PubChem (CID 1494561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).