[4-(3-iodoprop-1-ynyl)phenyl]carbamic acid

C10H8INO2 — CID 57450355

IUPAC[4-(3-iodoprop-1-ynyl)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C#CCI)cc1
InChIInChI=1S/C10H8INO2/c11-7-1-2-8-3-5-9(6-4-8)12-10(13)14/h3-6,12H,7H2,(H,13,14)
InChIKeyQDLMGQYVUHWDHL-UHFFFAOYSA-N
MW301.08 g/mol
LogP2.56
Rot. Bonds1

About [4-(3-iodoprop-1-ynyl)phenyl]carbamic acid

[4-(3-iodoprop-1-ynyl)phenyl]carbamic acid (PubChem CID 57450355) has the molecular formula C10H8INO2 and a molecular weight of 301.08 g/mol. Its IUPAC name is [4-(3-iodoprop-1-ynyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[4-(3-iodoprop-1-ynyl)phenyl]carbamic acid
PubChem CID57450355
Molecular FormulaC10H8INO2
Molecular Weight301.08 g/mol
Exact Mass300.96
IUPAC Name[4-(3-iodoprop-1-ynyl)phenyl]carbamic acid
SMILESO=C(O)Nc1ccc(C#CCI)cc1
InChIInChI=1S/C10H8INO2/c11-7-1-2-8-3-5-9(6-4-8)12-10(13)14/h3-6,12H,7H2,(H,13,14)
InChIKeyQDLMGQYVUHWDHL-UHFFFAOYSA-N
XLogP2.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.08
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-iodoprop-1-ynyl)phenyl]carbamic acid?
The IUPAC name of [4-(3-iodoprop-1-ynyl)phenyl]carbamic acid (CID 57450355) is [4-(3-iodoprop-1-ynyl)phenyl]carbamic acid.
What is the SMILES notation for [4-(3-iodoprop-1-ynyl)phenyl]carbamic acid?
The canonical SMILES for [4-(3-iodoprop-1-ynyl)phenyl]carbamic acid is O=C(O)Nc1ccc(C#CCI)cc1.
What is the InChIKey of [4-(3-iodoprop-1-ynyl)phenyl]carbamic acid?
The InChIKey is QDLMGQYVUHWDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO2/c11-7-1-2-8-3-5-9(6-4-8)12-10(13)14/h3-6,12H,7H2,(H,13,14).
What are the key properties of [4-(3-iodoprop-1-ynyl)phenyl]carbamic acid?
[4-(3-iodoprop-1-ynyl)phenyl]carbamic acid has a molecular weight of 301.08 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-iodoprop-1-ynyl)phenyl]carbamic acid is sourced from PubChem (CID 57450355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).