4-iodo-2,6-dimethyl-3-(methylcarbamoyl)-5-(prop-1-en-2-ylamino)benzoic acid

C14H17IN2O3 — CID 130252202

IUPAC4-iodo-2,6-dimethyl-3-(methylcarbamoyl)-5-(prop-1-en-2-ylamino)benzoic acid
SMILESC=C(C)Nc1c(C)c(C(=O)O)c(C)c(C(=O)NC)c1I
InChIInChI=1S/C14H17IN2O3/c1-6(2)17-12-8(4)9(14(19)20)7(3)10(11(12)15)13(18)16-5/h17H,1H2,2-5H3,(H,16,18)(H,19,20)
InChIKeyUXHNZGUCCSGOIU-UHFFFAOYSA-N
MW388.21 g/mol
LogP2.91
Rot. Bonds4

About 4-iodo-2,6-dimethyl-3-(methylcarbamoyl)-5-(prop-1-en-2-ylamino)benzoic acid

4-iodo-2,6-dimethyl-3-(methylcarbamoyl)-5-(prop-1-en-2-ylamino)benzoic acid (PubChem CID 130252202) has the molecular formula C14H17IN2O3 and a molecular weight of 388.21 g/mol. Its IUPAC name is 4-iodo-2,6-dimethyl-3-(methylcarbamoyl)-5-(prop-1-en-2-ylamino)benzoic acid.

Molecular Properties

Compound Name4-iodo-2,6-dimethyl-3-(methylcarbamoyl)-5-(prop-1-en-2-ylamino)benzoic acid
PubChem CID130252202
Molecular FormulaC14H17IN2O3
Molecular Weight388.21 g/mol
Exact Mass388.03
IUPAC Name4-iodo-2,6-dimethyl-3-(methylcarbamoyl)-5-(prop-1-en-2-ylamino)benzoic acid
SMILESC=C(C)Nc1c(C)c(C(=O)O)c(C)c(C(=O)NC)c1I
InChIInChI=1S/C14H17IN2O3/c1-6(2)17-12-8(4)9(14(19)20)7(3)10(11(12)15)13(18)16-5/h17H,1H2,2-5H3,(H,16,18)(H,19,20)
InChIKeyUXHNZGUCCSGOIU-UHFFFAOYSA-N
XLogP2.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-2,6-dimethyl-3-(methylcarbamoyl)-5-(prop-1-en-2-ylamino)benzoic acid?
The IUPAC name of 4-iodo-2,6-dimethyl-3-(methylcarbamoyl)-5-(prop-1-en-2-ylamino)benzoic acid (CID 130252202) is 4-iodo-2,6-dimethyl-3-(methylcarbamoyl)-5-(prop-1-en-2-ylamino)benzoic acid.
What is the SMILES notation for 4-iodo-2,6-dimethyl-3-(methylcarbamoyl)-5-(prop-1-en-2-ylamino)benzoic acid?
The canonical SMILES for 4-iodo-2,6-dimethyl-3-(methylcarbamoyl)-5-(prop-1-en-2-ylamino)benzoic acid is C=C(C)Nc1c(C)c(C(=O)O)c(C)c(C(=O)NC)c1I.
What is the InChIKey of 4-iodo-2,6-dimethyl-3-(methylcarbamoyl)-5-(prop-1-en-2-ylamino)benzoic acid?
The InChIKey is UXHNZGUCCSGOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O3/c1-6(2)17-12-8(4)9(14(19)20)7(3)10(11(12)15)13(18)16-5/h17H,1H2,2-5H3,(H,16,18)(H,19,20).
What are the key properties of 4-iodo-2,6-dimethyl-3-(methylcarbamoyl)-5-(prop-1-en-2-ylamino)benzoic acid?
4-iodo-2,6-dimethyl-3-(methylcarbamoyl)-5-(prop-1-en-2-ylamino)benzoic acid has a molecular weight of 388.21 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2,6-dimethyl-3-(methylcarbamoyl)-5-(prop-1-en-2-ylamino)benzoic acid is sourced from PubChem (CID 130252202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).