tert-butyl N-(2-iodo-5-methylphenyl)carbamate

C12H16INO2 — CID 121003345

IUPACtert-butyl N-(2-iodo-5-methylphenyl)carbamate
SMILESCc1ccc(I)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H16INO2/c1-8-5-6-9(13)10(7-8)14-11(15)16-12(2,3)4/h5-7H,1-4H3,(H,14,15)
InChIKeyRWGFCWFGZLWDPZ-UHFFFAOYSA-N
MW333.17 g/mol
LogP3.95
Rot. Bonds1

About tert-butyl N-(2-iodo-5-methylphenyl)carbamate

tert-butyl N-(2-iodo-5-methylphenyl)carbamate (PubChem CID 121003345) has the molecular formula C12H16INO2 and a molecular weight of 333.17 g/mol. Its IUPAC name is tert-butyl N-(2-iodo-5-methylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-iodo-5-methylphenyl)carbamate
PubChem CID121003345
Molecular FormulaC12H16INO2
Molecular Weight333.17 g/mol
Exact Mass333.02
IUPAC Nametert-butyl N-(2-iodo-5-methylphenyl)carbamate
SMILESCc1ccc(I)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H16INO2/c1-8-5-6-9(13)10(7-8)14-11(15)16-12(2,3)4/h5-7H,1-4H3,(H,14,15)
InChIKeyRWGFCWFGZLWDPZ-UHFFFAOYSA-N
XLogP3.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-[2-iodo-5-(trifluoromethyl)phenyl]carbamate
CID 121016303
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid
CID 118978078
tert-butyl N-(2-acetyl-4-methylphenyl)carbamate
CID 143444258
tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904
tert-butyl N-(2-formyl-4-methylphenyl)carbamate
CID 84797412
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]carbamate
CID 68583241
tert-butyl N-[2-[(4-acetamidobenzoyl)amino]-5-methylphenyl]carbamate
CID 170985606
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813
2-fluoro-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 171463811
propyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate
CID 87410781
tert-butyl N-(2-formyl-3,5-dimethylphenyl)carbamate
CID 84803743

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-iodo-5-methylphenyl)carbamate?
The IUPAC name of tert-butyl N-(2-iodo-5-methylphenyl)carbamate (CID 121003345) is tert-butyl N-(2-iodo-5-methylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-iodo-5-methylphenyl)carbamate?
The canonical SMILES for tert-butyl N-(2-iodo-5-methylphenyl)carbamate is Cc1ccc(I)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-(2-iodo-5-methylphenyl)carbamate?
The InChIKey is RWGFCWFGZLWDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16INO2/c1-8-5-6-9(13)10(7-8)14-11(15)16-12(2,3)4/h5-7H,1-4H3,(H,14,15).
What are the key properties of tert-butyl N-(2-iodo-5-methylphenyl)carbamate?
tert-butyl N-(2-iodo-5-methylphenyl)carbamate has a molecular weight of 333.17 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-iodo-5-methylphenyl)carbamate is sourced from PubChem (CID 121003345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).