[4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid

C11H13IN2O5 — CID 22448626

IUPAC[4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid
SMILESCC(C)(C)Oc1cc(NC(=O)O)c([N+](=O)[O-])cc1I
InChIInChI=1S/C11H13IN2O5/c1-11(2,3)19-9-5-7(13-10(15)16)8(14(17)18)4-6(9)12/h4-5,13H,1-3H3,(H,15,16)
InChIKeyHPFPLKVDOFBRKE-UHFFFAOYSA-N
MW380.14 g/mol
LogP3.47
Rot. Bonds3

About [4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid

[4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid (PubChem CID 22448626) has the molecular formula C11H13IN2O5 and a molecular weight of 380.14 g/mol. Its IUPAC name is [4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid.

Molecular Properties

Compound Name[4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid
PubChem CID22448626
Molecular FormulaC11H13IN2O5
Molecular Weight380.14 g/mol
Exact Mass379.99
IUPAC Name[4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid
SMILESCC(C)(C)Oc1cc(NC(=O)O)c([N+](=O)[O-])cc1I
InChIInChI=1S/C11H13IN2O5/c1-11(2,3)19-9-5-7(13-10(15)16)8(14(17)18)4-6(9)12/h4-5,13H,1-3H3,(H,15,16)
InChIKeyHPFPLKVDOFBRKE-UHFFFAOYSA-N
XLogP3.47
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.14
LogP ≤ 53.47
H-Bond Donors ≤ 52
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-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 70002363
[5-bromo-2-iodo-3-[(2-methylpropan-2-yl)oxy]phenyl]carbamic acid
CID 122597827
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
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
(2,4-dinitrophenyl)carbamic acid
CID 154114547
tert-butyl N-(4-bromo-5-methyl-2-nitrophenyl)carbamate
CID 121312564
N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 110443180
tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate
CID 155680052
1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
CID 115579896
(4-methylsulfonyl-2-nitrophenyl)carbamic acid
CID 155271572

Frequently Asked Questions

What is the IUPAC name of [4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid?
The IUPAC name of [4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid (CID 22448626) is [4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid.
What is the SMILES notation for [4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid?
The canonical SMILES for [4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid is CC(C)(C)Oc1cc(NC(=O)O)c([N+](=O)[O-])cc1I.
What is the InChIKey of [4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid?
The InChIKey is HPFPLKVDOFBRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O5/c1-11(2,3)19-9-5-7(13-10(15)16)8(14(17)18)4-6(9)12/h4-5,13H,1-3H3,(H,15,16).
What are the key properties of [4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid?
[4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid has a molecular weight of 380.14 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-iodo-5-[(2-methylpropan-2-yl)oxy]-2-nitrophenyl]carbamic acid is sourced from PubChem (CID 22448626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).