N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide

C13H13IN2O2 — CID 177358826

IUPACN-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)Nc2cccc(I)c2)C1
InChIInChI=1S/C13H13IN2O2/c1-2-12(17)16-7-9(8-16)13(18)15-11-5-3-4-10(14)6-11/h2-6,9H,1,7-8H2,(H,15,18)
InChIKeyQKYGJYKGAFWBPU-UHFFFAOYSA-N
MW356.16 g/mol
LogP1.87
Rot. Bonds3

About N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide

N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide (PubChem CID 177358826) has the molecular formula C13H13IN2O2 and a molecular weight of 356.16 g/mol. Its IUPAC name is N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide
PubChem CID177358826
Molecular FormulaC13H13IN2O2
Molecular Weight356.16 g/mol
Exact Mass356.00
IUPAC NameN-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(C(=O)Nc2cccc(I)c2)C1
InChIInChI=1S/C13H13IN2O2/c1-2-12(17)16-7-9(8-16)13(18)15-11-5-3-4-10(14)6-11/h2-6,9H,1,7-8H2,(H,15,18)
InChIKeyQKYGJYKGAFWBPU-UHFFFAOYSA-N
XLogP1.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.16
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-iodophenyl)-1-propanoylpiperidine-3-carboxamide
CID 47255391
N-[3-(morpholine-4-carbonyl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411399
1-[(3-iodophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55151371
4-(cyclopropanecarbonylamino)-N-(3-iodophenyl)benzamide
CID 9326139
N-(4-phenyl-1,3-thiazol-2-yl)-1-prop-2-enoylazetidine-3-carboxamide
CID 170709743
N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide
CID 166419736
(2S,4S)-N-(3-iodophenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120616575
N-(3-iodophenyl)piperidine-3-carboxamide;hydrochloride
CID 119263523
N-[4-(4-chloro-2-cyanophenyl)sulfanylphenyl]-1-prop-2-enoylazetidine-3-carboxamide
CID 166420521
(3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 172889920
N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-1-prop-2-enoylazetidine-3-carboxamide
CID 166420564
N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166405576

Frequently Asked Questions

What is the IUPAC name of N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide?
The IUPAC name of N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide (CID 177358826) is N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide.
What is the SMILES notation for N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide?
The canonical SMILES for N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide is C=CC(=O)N1CC(C(=O)Nc2cccc(I)c2)C1.
What is the InChIKey of N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide?
The InChIKey is QKYGJYKGAFWBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O2/c1-2-12(17)16-7-9(8-16)13(18)15-11-5-3-4-10(14)6-11/h2-6,9H,1,7-8H2,(H,15,18).
What are the key properties of N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide?
N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide has a molecular weight of 356.16 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide is sourced from PubChem (CID 177358826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).