N-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide

C9H12INO2 — CID 142080079

IUPACN-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide
SMILESC=C/C=C(\C=C)[C@H](CO)NC(=O)I
InChIInChI=1S/C9H12INO2/c1-3-5-7(4-2)8(6-12)11-9(10)13/h3-5,8,12H,1-2,6H2,(H,11,13)/b7-5+/t8-/m0/s1
InChIKeyNFJXSPNZZJBNFS-IVGLGHLBSA-N
MW293.10 g/mol
LogP1.79
Rot. Bonds5

About N-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide

N-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide (PubChem CID 142080079) has the molecular formula C9H12INO2 and a molecular weight of 293.10 g/mol. Its IUPAC name is N-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide.

Molecular Properties

Compound NameN-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide
PubChem CID142080079
Molecular FormulaC9H12INO2
Molecular Weight293.10 g/mol
Exact Mass292.99
IUPAC NameN-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide
SMILESC=C/C=C(\C=C)[C@H](CO)NC(=O)I
InChIInChI=1S/C9H12INO2/c1-3-5-7(4-2)8(6-12)11-9(10)13/h3-5,8,12H,1-2,6H2,(H,11,13)/b7-5+/t8-/m0/s1
InChIKeyNFJXSPNZZJBNFS-IVGLGHLBSA-N
XLogP1.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4E)-4-ethenyl-1-hydroxyhepta-4,6-dien-3-yl]acetamide
CID 142183456
ethane;(3E)-3-ethenylhexa-3,5-diene-1,2-diol
CID 145139860
(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid
CID 145439672
(3E)-3-ethenyl-2-N-methylhexa-3,5-diene-1,2-diamine
CID 143109843
(2S,3E)-3-ethenyl-N,2-dimethylhexa-3,5-dien-1-amine
CID 154678805
1,3-dimethylcyclohexane;N-[(3E)-3-ethenyl-1-formamidohexa-3,5-dien-2-yl]propanamide;propane
CID 145300688
(2R,3E)-3-ethenyl-1-(methylamino)hexa-3,5-dien-2-ol
CID 177168631
ethane;(3Z)-3-propan-2-ylhexa-1,3,5-triene
CID 142182204
N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane
CID 143474945
N-[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]formamide;methanol
CID 143631553
(2R,3E)-3-ethenylhexa-3,5-dien-2-amine
CID 142221873
(2S,3E)-3-ethenylhexa-3,5-dien-2-amine
CID 126549063

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide?
The IUPAC name of N-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide (CID 142080079) is N-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide.
What is the SMILES notation for N-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide?
The canonical SMILES for N-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide is C=C/C=C(\C=C)[C@H](CO)NC(=O)I.
What is the InChIKey of N-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide?
The InChIKey is NFJXSPNZZJBNFS-IVGLGHLBSA-N. The full InChI is InChI=1S/C9H12INO2/c1-3-5-7(4-2)8(6-12)11-9(10)13/h3-5,8,12H,1-2,6H2,(H,11,13)/b7-5+/t8-/m0/s1.
What are the key properties of N-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide?
N-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide has a molecular weight of 293.10 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide is sourced from PubChem (CID 142080079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).