tert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate

C17H23IN2O6 — CID 70002017

IUPACtert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(COC2CCCCO2)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23IN2O6/c1-17(2,3)26-16(21)19-13-8-11(12(18)9-14(13)20(22)23)10-25-15-6-4-5-7-24-15/h8-9,15H,4-7,10H2,1-3H3,(H,19,21)
InChIKeyIKCTXPQRUMWURD-UHFFFAOYSA-N
MW478.28 g/mol
LogP4.59
Rot. Bonds5

About tert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate

tert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate (PubChem CID 70002017) has the molecular formula C17H23IN2O6 and a molecular weight of 478.28 g/mol. Its IUPAC name is tert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate
PubChem CID70002017
Molecular FormulaC17H23IN2O6
Molecular Weight478.28 g/mol
Exact Mass478.06
IUPAC Nametert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(COC2CCCCO2)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C17H23IN2O6/c1-17(2,3)26-16(21)19-13-8-11(12(18)9-14(13)20(22)23)10-25-15-6-4-5-7-24-15/h8-9,15H,4-7,10H2,1-3H3,(H,19,21)
InChIKeyIKCTXPQRUMWURD-UHFFFAOYSA-N
XLogP4.59
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.28
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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tert-butyl N-[5-(hydroxymethyl)-2-nitro-4-(trifluoromethyl)phenyl]carbamate
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tert-butyl N-[4-(cyclobutylamino)-3-nitrophenyl]carbamate
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tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
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tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
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bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate
CID 10941543

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate (CID 70002017) is tert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(COC2CCCCO2)c(I)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate?
The InChIKey is IKCTXPQRUMWURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IN2O6/c1-17(2,3)26-16(21)19-13-8-11(12(18)9-14(13)20(22)23)10-25-15-6-4-5-7-24-15/h8-9,15H,4-7,10H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate?
tert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate has a molecular weight of 478.28 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate is sourced from PubChem (CID 70002017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).