[1-(5-formyl-2-iodophenyl)-3,3-dimethylbutan-2-yl]carbamic acid

C14H18INO3 — CID 87909404

IUPAC[1-(5-formyl-2-iodophenyl)-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(C=O)ccc1I)NC(=O)O
InChIInChI=1S/C14H18INO3/c1-14(2,3)12(16-13(18)19)7-10-6-9(8-17)4-5-11(10)15/h4-6,8,12,16H,7H2,1-3H3,(H,18,19)
InChIKeyBCKVJXAVLZYBTG-UHFFFAOYSA-N
MW375.21 g/mol
LogP3.33
Rot. Bonds4

About [1-(5-formyl-2-iodophenyl)-3,3-dimethylbutan-2-yl]carbamic acid

[1-(5-formyl-2-iodophenyl)-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 87909404) has the molecular formula C14H18INO3 and a molecular weight of 375.21 g/mol. Its IUPAC name is [1-(5-formyl-2-iodophenyl)-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(5-formyl-2-iodophenyl)-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID87909404
Molecular FormulaC14H18INO3
Molecular Weight375.21 g/mol
Exact Mass375.03
IUPAC Name[1-(5-formyl-2-iodophenyl)-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(C=O)ccc1I)NC(=O)O
InChIInChI=1S/C14H18INO3/c1-14(2,3)12(16-13(18)19)7-10-6-9(8-17)4-5-11(10)15/h4-6,8,12,16H,7H2,1-3H3,(H,18,19)
InChIKeyBCKVJXAVLZYBTG-UHFFFAOYSA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-formyl-2-iodophenyl)propanoic acid
CID 134658408
2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid
CID 87980759
(2S)-3-(5-formyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87571962
2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 118814100
[(1S)-1-(4-formylphenyl)ethyl]carbamic acid
CID 118959221
2-(4-formylphenoxy)-3,3-dimethylbutanoic acid
CID 87176317
4-iodo-3-propan-2-ylbenzaldehyde
CID 22259703
3-[5-formyl-2-(3-nitrooxypropoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87437496
2,2-dimethylhept-6-en-3-ylcarbamic acid
CID 175244688
3-hydroxy-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-4-iodobenzamide
CID 104630338
2-(4-formyl-2-prop-2-enylphenoxy)propanoic acid
CID 4763763
N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one
CID 158654008

Frequently Asked Questions

What is the IUPAC name of [1-(5-formyl-2-iodophenyl)-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-(5-formyl-2-iodophenyl)-3,3-dimethylbutan-2-yl]carbamic acid (CID 87909404) is [1-(5-formyl-2-iodophenyl)-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-(5-formyl-2-iodophenyl)-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-(5-formyl-2-iodophenyl)-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(C=O)ccc1I)NC(=O)O.
What is the InChIKey of [1-(5-formyl-2-iodophenyl)-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is BCKVJXAVLZYBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO3/c1-14(2,3)12(16-13(18)19)7-10-6-9(8-17)4-5-11(10)15/h4-6,8,12,16H,7H2,1-3H3,(H,18,19).
What are the key properties of [1-(5-formyl-2-iodophenyl)-3,3-dimethylbutan-2-yl]carbamic acid?
[1-(5-formyl-2-iodophenyl)-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 375.21 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-formyl-2-iodophenyl)-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87909404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).