N-(1-iodo-5-prop-1-en-2-yl-2,3-dihydropyrrol-4-yl)ethanimine

C9H13IN2 — CID 174275219

IUPACN-(1-iodo-5-prop-1-en-2-yl-2,3-dihydropyrrol-4-yl)ethanimine
SMILESC=C(C)C1=C(/N=C/C)CCN1I
InChIInChI=1S/C9H13IN2/c1-4-11-8-5-6-12(10)9(8)7(2)3/h4H,2,5-6H2,1,3H3/b11-4+
InChIKeyLFXXRFPZCRKSHD-NYYWCZLTSA-N
MW276.12 g/mol
LogP2.92
Rot. Bonds2

About N-(1-iodo-5-prop-1-en-2-yl-2,3-dihydropyrrol-4-yl)ethanimine

N-(1-iodo-5-prop-1-en-2-yl-2,3-dihydropyrrol-4-yl)ethanimine (PubChem CID 174275219) has the molecular formula C9H13IN2 and a molecular weight of 276.12 g/mol. Its IUPAC name is N-(1-iodo-5-prop-1-en-2-yl-2,3-dihydropyrrol-4-yl)ethanimine.

Molecular Properties

Compound NameN-(1-iodo-5-prop-1-en-2-yl-2,3-dihydropyrrol-4-yl)ethanimine
PubChem CID174275219
Molecular FormulaC9H13IN2
Molecular Weight276.12 g/mol
Exact Mass276.01
IUPAC NameN-(1-iodo-5-prop-1-en-2-yl-2,3-dihydropyrrol-4-yl)ethanimine
SMILESC=C(C)C1=C(/N=C/C)CCN1I
InChIInChI=1S/C9H13IN2/c1-4-11-8-5-6-12(10)9(8)7(2)3/h4H,2,5-6H2,1,3H3/b11-4+
InChIKeyLFXXRFPZCRKSHD-NYYWCZLTSA-N
XLogP2.92
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-iodo-5-prop-1-en-2-yl-2,3-dihydropyrrol-4-yl)ethanimine?
The IUPAC name of N-(1-iodo-5-prop-1-en-2-yl-2,3-dihydropyrrol-4-yl)ethanimine (CID 174275219) is N-(1-iodo-5-prop-1-en-2-yl-2,3-dihydropyrrol-4-yl)ethanimine.
What is the SMILES notation for N-(1-iodo-5-prop-1-en-2-yl-2,3-dihydropyrrol-4-yl)ethanimine?
The canonical SMILES for N-(1-iodo-5-prop-1-en-2-yl-2,3-dihydropyrrol-4-yl)ethanimine is C=C(C)C1=C(/N=C/C)CCN1I.
What is the InChIKey of N-(1-iodo-5-prop-1-en-2-yl-2,3-dihydropyrrol-4-yl)ethanimine?
The InChIKey is LFXXRFPZCRKSHD-NYYWCZLTSA-N. The full InChI is InChI=1S/C9H13IN2/c1-4-11-8-5-6-12(10)9(8)7(2)3/h4H,2,5-6H2,1,3H3/b11-4+.
What are the key properties of N-(1-iodo-5-prop-1-en-2-yl-2,3-dihydropyrrol-4-yl)ethanimine?
N-(1-iodo-5-prop-1-en-2-yl-2,3-dihydropyrrol-4-yl)ethanimine has a molecular weight of 276.12 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-iodo-5-prop-1-en-2-yl-2,3-dihydropyrrol-4-yl)ethanimine is sourced from PubChem (CID 174275219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).