(2S)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-2-iodopropanamide

C12H17IN2O — CID 129227815

IUPAC(2S)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-2-iodopropanamide
SMILESC=CC1=C(/C=C\C)N(C[C@H](I)C(N)=O)CC1
InChIInChI=1S/C12H17IN2O/c1-3-5-11-9(4-2)6-7-15(11)8-10(13)12(14)16/h3-5,10H,2,6-8H2,1H3,(H2,14,16)/b5-3-/t10-/m0/s1
InChIKeyMKNQJJLFZGNLGR-ATPLWMGHSA-N
MW332.19 g/mol
LogP2.00
Rot. Bonds5

About (2S)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-2-iodopropanamide

(2S)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-2-iodopropanamide (PubChem CID 129227815) has the molecular formula C12H17IN2O and a molecular weight of 332.19 g/mol. Its IUPAC name is (2S)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-2-iodopropanamide.

Molecular Properties

Compound Name(2S)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-2-iodopropanamide
PubChem CID129227815
Molecular FormulaC12H17IN2O
Molecular Weight332.19 g/mol
Exact Mass332.04
IUPAC Name(2S)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-2-iodopropanamide
SMILESC=CC1=C(/C=C\C)N(C[C@H](I)C(N)=O)CC1
InChIInChI=1S/C12H17IN2O/c1-3-5-11-9(4-2)6-7-15(11)8-10(13)12(14)16/h3-5,10H,2,6-8H2,1H3,(H2,14,16)/b5-3-/t10-/m0/s1
InChIKeyMKNQJJLFZGNLGR-ATPLWMGHSA-N
XLogP2.00
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-2-iodopropanamide?
The IUPAC name of (2S)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-2-iodopropanamide (CID 129227815) is (2S)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-2-iodopropanamide.
What is the SMILES notation for (2S)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-2-iodopropanamide?
The canonical SMILES for (2S)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-2-iodopropanamide is C=CC1=C(/C=C\C)N(C[C@H](I)C(N)=O)CC1.
What is the InChIKey of (2S)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-2-iodopropanamide?
The InChIKey is MKNQJJLFZGNLGR-ATPLWMGHSA-N. The full InChI is InChI=1S/C12H17IN2O/c1-3-5-11-9(4-2)6-7-15(11)8-10(13)12(14)16/h3-5,10H,2,6-8H2,1H3,(H2,14,16)/b5-3-/t10-/m0/s1.
What are the key properties of (2S)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-2-iodopropanamide?
(2S)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-2-iodopropanamide has a molecular weight of 332.19 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-ethenyl-5-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]-2-iodopropanamide is sourced from PubChem (CID 129227815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).