tert-butyl-(4-cyano-2-iodophenyl)carbamic acid

C12H13IN2O2 — CID 67437854

IUPACtert-butyl-(4-cyano-2-iodophenyl)carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(C#N)cc1I
InChIInChI=1S/C12H13IN2O2/c1-12(2,3)15(11(16)17)10-5-4-8(7-14)6-9(10)13/h4-6H,1-3H3,(H,16,17)
InChIKeyGYIPMBHRNGNPJN-UHFFFAOYSA-N
MW344.15 g/mol
LogP3.45
Rot. Bonds1

About tert-butyl-(4-cyano-2-iodophenyl)carbamic acid

tert-butyl-(4-cyano-2-iodophenyl)carbamic acid (PubChem CID 67437854) has the molecular formula C12H13IN2O2 and a molecular weight of 344.15 g/mol. Its IUPAC name is tert-butyl-(4-cyano-2-iodophenyl)carbamic acid.

Molecular Properties

Compound Nametert-butyl-(4-cyano-2-iodophenyl)carbamic acid
PubChem CID67437854
Molecular FormulaC12H13IN2O2
Molecular Weight344.15 g/mol
Exact Mass344.00
IUPAC Nametert-butyl-(4-cyano-2-iodophenyl)carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(C#N)cc1I
InChIInChI=1S/C12H13IN2O2/c1-12(2,3)15(11(16)17)10-5-4-8(7-14)6-9(10)13/h4-6H,1-3H3,(H,16,17)
InChIKeyGYIPMBHRNGNPJN-UHFFFAOYSA-N
XLogP3.45
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 53.45
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

4-cyano-2-iodobenzoic acid
CID 53404296
4-tert-butyl-3-iodobenzonitrile
CID 58989887
tert-butyl 5-cyano-2-iodobenzoate
CID 57468510
N-tert-butyl-N-(4-cyanophenyl)carbamate
CID 155885638
(4-bromo-2-methylphenyl)-tert-butylcarbamic acid
CID 67311856
5-cyano-2-[methyl(sulfanyl)amino]benzoic acid
CID 142166276
tert-butyl-(5-hydroxy-2-methylphenyl)carbamic acid
CID 54066906
tert-butyl-(5-iodo-3-pyridinyl)carbamic acid
CID 68699211
2-(4-cyano-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123834
2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid
CID 54937911
tert-butyl-(3-tert-butyl-6-cyano-2-fluoro-[1]benzofuro[3,2-b]pyridin-7-yl)carbamic acid
CID 170346848
(2-aminophenyl)-tert-butylcarbamic acid
CID 66632268

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(4-cyano-2-iodophenyl)carbamic acid?
The IUPAC name of tert-butyl-(4-cyano-2-iodophenyl)carbamic acid (CID 67437854) is tert-butyl-(4-cyano-2-iodophenyl)carbamic acid.
What is the SMILES notation for tert-butyl-(4-cyano-2-iodophenyl)carbamic acid?
The canonical SMILES for tert-butyl-(4-cyano-2-iodophenyl)carbamic acid is CC(C)(C)N(C(=O)O)c1ccc(C#N)cc1I.
What is the InChIKey of tert-butyl-(4-cyano-2-iodophenyl)carbamic acid?
The InChIKey is GYIPMBHRNGNPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O2/c1-12(2,3)15(11(16)17)10-5-4-8(7-14)6-9(10)13/h4-6H,1-3H3,(H,16,17).
What are the key properties of tert-butyl-(4-cyano-2-iodophenyl)carbamic acid?
tert-butyl-(4-cyano-2-iodophenyl)carbamic acid has a molecular weight of 344.15 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(4-cyano-2-iodophenyl)carbamic acid is sourced from PubChem (CID 67437854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).