(E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene

C6H10INO2 — CID 134875400

IUPAC(E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene
SMILESCC(C)(C)/C(I)=C\[N+](=O)[O-]
InChIInChI=1S/C6H10INO2/c1-6(2,3)5(7)4-8(9)10/h4H,1-3H3/b5-4+
InChIKeyPCDCROBOEYWMNM-SNAWJCMRSA-N
MW255.05 g/mol
LogP2.59
Rot. Bonds1

About (E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene

(E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene (PubChem CID 134875400) has the molecular formula C6H10INO2 and a molecular weight of 255.05 g/mol. Its IUPAC name is (E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene.

Molecular Properties

Compound Name(E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene
PubChem CID134875400
Molecular FormulaC6H10INO2
Molecular Weight255.05 g/mol
Exact Mass254.98
IUPAC Name(E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene
SMILESCC(C)(C)/C(I)=C\[N+](=O)[O-]
InChIInChI=1S/C6H10INO2/c1-6(2,3)5(7)4-8(9)10/h4H,1-3H3/b5-4+
InChIKeyPCDCROBOEYWMNM-SNAWJCMRSA-N
XLogP2.59
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.05
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2,3-dimethyl-1,4-dinitrobuta-1,3-diene
CID 71423642
sodium (Z)-1-nitroprop-1-en-2-olate
CID 84818696
2,4-dimethyl-3-(nitromethylidene)pentane
CID 59382813
(E)-1-N'-(4,4-dimethylpentyl)-2-nitroethene-1,1-diamine
CID 59463868
2,2-dimethylpropane trinitrate
CID 18674756
bis((2-nitro-1-sulfaniumylethenyl)sulfanium);platinum(2+)
CID 4223018
dipotassium;2-nitroethene-1,1-dithiol
CID 136799546
2-methylpropan-2-ol;nickel(2+);dinitrate
CID 160793047
1-nitrobut-1-ene-2-thiol
CID 175323961
2,2-dimethyl-N-[(Z)-2-nitroethenyl]propanamide
CID 87407886
diiodomethane;iodomethane;methane;2-methyl-1-nitroprop-1-ene;nitromethane;dihydroiodide
CID 157340596
azane;bis(2,2-dimethylpropanamide);platinum;tetranitrate
CID 10930987

Frequently Asked Questions

What is the IUPAC name of (E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene?
The IUPAC name of (E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene (CID 134875400) is (E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene.
What is the SMILES notation for (E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene?
The canonical SMILES for (E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene is CC(C)(C)/C(I)=C\[N+](=O)[O-].
What is the InChIKey of (E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene?
The InChIKey is PCDCROBOEYWMNM-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H10INO2/c1-6(2,3)5(7)4-8(9)10/h4H,1-3H3/b5-4+.
What are the key properties of (E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene?
(E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene has a molecular weight of 255.05 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-iodo-3,3-dimethyl-1-nitrobut-1-ene is sourced from PubChem (CID 134875400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).