4-[(E)-2-nitroethenyl]-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene

C8H5IN2O3 — CID 146918099

IUPAC4-[(E)-2-nitroethenyl]-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene
SMILESO=[N+]([O-])/C=C/c1ccc2c(c1)OI=N2
InChIInChI=1S/C8H5IN2O3/c12-11(13)4-3-6-1-2-7-8(5-6)14-9-10-7/h1-5H/b4-3+
InChIKeyACPXTBHRGHIABB-ONEGZZNKSA-N
MW304.04 g/mol
LogP3.03
Rot. Bonds2

About 4-[(E)-2-nitroethenyl]-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene

4-[(E)-2-nitroethenyl]-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene (PubChem CID 146918099) has the molecular formula C8H5IN2O3 and a molecular weight of 304.04 g/mol. Its IUPAC name is 4-[(E)-2-nitroethenyl]-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene.

Molecular Properties

Compound Name4-[(E)-2-nitroethenyl]-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene
PubChem CID146918099
Molecular FormulaC8H5IN2O3
Molecular Weight304.04 g/mol
Exact Mass303.93
IUPAC Name4-[(E)-2-nitroethenyl]-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene
SMILESO=[N+]([O-])/C=C/c1ccc2c(c1)OI=N2
InChIInChI=1S/C8H5IN2O3/c12-11(13)4-3-6-1-2-7-8(5-6)14-9-10-7/h1-5H/b4-3+
InChIKeyACPXTBHRGHIABB-ONEGZZNKSA-N
XLogP3.03
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.04
LogP ≤ 53.03
H-Bond Donors ≤ 50
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

1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 87937573
1,2-difluoro-4-(2-nitroethenyl)benzene
CID 66801984
3-(2-nitroethenyl)benzaldehyde
CID 173163142
1-N,1-N,2-N,2-N-tetramethyl-4-[(E)-2-nitroethenyl]benzene-1,2-diamine
CID 139716082
1-(2-nitroethenyl)-4-[4-(2-nitroethenyl)phenyl]sulfonylbenzene
CID 87998421
1-[(E)-2-nitroethenyl]-4-[4-[(E)-2-nitroethenyl]phenyl]sulfonylbenzene
CID 173225544
3-methyl-6-[(E)-2-nitroethenyl]-2H-1,3-benzoxazole
CID 163985719
5-(2-nitroethenyl)-1,3-benzoxazole
CID 67279643
5-(2-nitroethenyl)-1-benzofuran
CID 142472915
6-(2-nitroethenyl)-3,4-dihydro-2H-chromene
CID 3290864
4-[(Z)-2-nitroethenyl]phenol
CID 15311368
1-nitro-4-[(Z)-2-nitroethenyl]benzene
CID 19165773

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-nitroethenyl]-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene?
The IUPAC name of 4-[(E)-2-nitroethenyl]-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene (CID 146918099) is 4-[(E)-2-nitroethenyl]-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene.
What is the SMILES notation for 4-[(E)-2-nitroethenyl]-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene?
The canonical SMILES for 4-[(E)-2-nitroethenyl]-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene is O=[N+]([O-])/C=C/c1ccc2c(c1)OI=N2.
What is the InChIKey of 4-[(E)-2-nitroethenyl]-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene?
The InChIKey is ACPXTBHRGHIABB-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H5IN2O3/c12-11(13)4-3-6-1-2-7-8(5-6)14-9-10-7/h1-5H/b4-3+.
What are the key properties of 4-[(E)-2-nitroethenyl]-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene?
4-[(E)-2-nitroethenyl]-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene has a molecular weight of 304.04 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-nitroethenyl]-8λ3-ioda-7-oxa-9-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene is sourced from PubChem (CID 146918099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).