tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate

C14H19IN2O6 — CID 70002363

IUPACtert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
SMILESCOCCOc1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1I
InChIInChI=1S/C14H19IN2O6/c1-14(2,3)23-13(18)16-10-8-12(22-6-5-21-4)9(15)7-11(10)17(19)20/h7-8H,5-6H2,1-4H3,(H,16,18)
InChIKeyRODXWLBCSMJAHE-UHFFFAOYSA-N
MW438.22 g/mol
LogP3.57
Rot. Bonds6

About tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate

tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate (PubChem CID 70002363) has the molecular formula C14H19IN2O6 and a molecular weight of 438.22 g/mol. Its IUPAC name is tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
PubChem CID70002363
Molecular FormulaC14H19IN2O6
Molecular Weight438.22 g/mol
Exact Mass438.03
IUPAC Nametert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
SMILESCOCCOc1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1I
InChIInChI=1S/C14H19IN2O6/c1-14(2,3)23-13(18)16-10-8-12(22-6-5-21-4)9(15)7-11(10)17(19)20/h7-8H,5-6H2,1-4H3,(H,16,18)
InChIKeyRODXWLBCSMJAHE-UHFFFAOYSA-N
XLogP3.57
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.22
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
tert-butyl N-[5-[(dimethylamino)methyl]-4-iodo-2-nitrophenyl]carbamate
CID 70003417
tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate
CID 69489069
[4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid
CID 22448626
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
4-iodo-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-2-nitroaniline
CID 22448889
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrophenoxy]acetate
CID 139995177
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
tert-butyl N-[4-iodo-2-nitro-5-(oxan-2-yloxymethyl)phenyl]carbamate
CID 70002017
tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate
CID 155680052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate (CID 70002363) is tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate is COCCOc1cc(NC(=O)OC(C)(C)C)c([N+](=O)[O-])cc1I.
What is the InChIKey of tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate?
The InChIKey is RODXWLBCSMJAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O6/c1-14(2,3)23-13(18)16-10-8-12(22-6-5-21-4)9(15)7-11(10)17(19)20/h7-8H,5-6H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate?
tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate has a molecular weight of 438.22 g/mol, XLogP of 3.57, 6 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-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate is sourced from PubChem (CID 70002363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).