[2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate

C9H8INO5 — CID 69331195

IUPAC[2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccc([N+](=O)[O-])cc1CCI
InChIInChI=1S/C9H8INO5/c10-4-3-6-5-7(11(14)15)1-2-8(6)16-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKeySNMXQXFIFYFTCX-UHFFFAOYSA-N
MW337.07 g/mol
LogP2.63
Rot. Bonds4

About [2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate

[2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate (PubChem CID 69331195) has the molecular formula C9H8INO5 and a molecular weight of 337.07 g/mol. Its IUPAC name is [2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate
PubChem CID69331195
Molecular FormulaC9H8INO5
Molecular Weight337.07 g/mol
Exact Mass336.94
IUPAC Name[2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccc([N+](=O)[O-])cc1CCI
InChIInChI=1S/C9H8INO5/c10-4-3-6-5-7(11(14)15)1-2-8(6)16-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKeySNMXQXFIFYFTCX-UHFFFAOYSA-N
XLogP2.63
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.07
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
CID 125470549
[4-nitro-2-(pyridin-4-ylmethyl)phenyl] hydrogen carbonate
CID 54424395
[2-(1,3-dioxol-4-ylmethyl)-4-nitrophenyl] hydrogen carbonate
CID 140985054
[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate
CID 122686175
[2-[2-(1-methylpiperidin-2-yl)ethyl]-4-nitrophenyl] hydrogen carbonate;hydrochloride
CID 141393691
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
bis[2-(6-bromohexyl)-4-nitrophenyl] carbonate
CID 164884062
(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
[2-[(4-azidophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
CID 90887971
2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene
CID 70700209
bis[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-nitrophenyl] carbonate
CID 156689932
2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 43472920

Frequently Asked Questions

What is the IUPAC name of [2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate?
The IUPAC name of [2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate (CID 69331195) is [2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate.
What is the SMILES notation for [2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate?
The canonical SMILES for [2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate is O=C(O)Oc1ccc([N+](=O)[O-])cc1CCI.
What is the InChIKey of [2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate?
The InChIKey is SNMXQXFIFYFTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8INO5/c10-4-3-6-5-7(11(14)15)1-2-8(6)16-9(12)13/h1-2,5H,3-4H2,(H,12,13).
What are the key properties of [2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate?
[2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate has a molecular weight of 337.07 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate is sourced from PubChem (CID 69331195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).