tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate

C14H19IN2O4 — CID 151813326

IUPACtert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate
SMILESCC(Cc1ccc([N+](=O)[O-])cc1I)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19IN2O4/c1-9(16-13(18)21-14(2,3)4)7-10-5-6-11(17(19)20)8-12(10)15/h5-6,8-9H,7H2,1-4H3,(H,16,18)
InChIKeySBBNQYLRIATPFS-UHFFFAOYSA-N
MW406.22 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate

tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate (PubChem CID 151813326) has the molecular formula C14H19IN2O4 and a molecular weight of 406.22 g/mol. Its IUPAC name is tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate
PubChem CID151813326
Molecular FormulaC14H19IN2O4
Molecular Weight406.22 g/mol
Exact Mass406.04
IUPAC Nametert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate
SMILESCC(Cc1ccc([N+](=O)[O-])cc1I)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19IN2O4/c1-9(16-13(18)21-14(2,3)4)7-10-5-6-11(17(19)20)8-12(10)15/h5-6,8-9H,7H2,1-4H3,(H,16,18)
InChIKeySBBNQYLRIATPFS-UHFFFAOYSA-N
XLogP3.66
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate
CID 22144745
1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol
CID 66093104
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
1-(2-iodo-4-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 66094339
(2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid
CID 54574280
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
(2S)-2-amino-3-(6-nitro-1H-indol-3-yl)propanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-nitro-1H-indol-3-yl)propanoic acid
CID 157342514
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate (CID 151813326) is tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate is CC(Cc1ccc([N+](=O)[O-])cc1I)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate?
The InChIKey is SBBNQYLRIATPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O4/c1-9(16-13(18)21-14(2,3)4)7-10-5-6-11(17(19)20)8-12(10)15/h5-6,8-9H,7H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate?
tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate has a molecular weight of 406.22 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 151813326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).