N-[3-(1-bromoethenyl)-4-methyl-1H-pyrrol-2-yl]methanimine;ethane

C10H15BrN2 — CID 170614255

IUPACN-[3-(1-bromoethenyl)-4-methyl-1H-pyrrol-2-yl]methanimine;ethane
SMILESC=Nc1[nH]cc(C)c1C(=C)Br.CC
InChIInChI=1S/C8H9BrN2.C2H6/c1-5-4-11-8(10-3)7(5)6(2)9;1-2/h4,11H,2-3H2,1H3;1-2H3
InChIKeyBKIUULMMYIEJPA-UHFFFAOYSA-N
MW243.15 g/mol
LogP4.05
Rot. Bonds2

About N-[3-(1-bromoethenyl)-4-methyl-1H-pyrrol-2-yl]methanimine;ethane

N-[3-(1-bromoethenyl)-4-methyl-1H-pyrrol-2-yl]methanimine;ethane (PubChem CID 170614255) has the molecular formula C10H15BrN2 and a molecular weight of 243.15 g/mol. Its IUPAC name is N-[3-(1-bromoethenyl)-4-methyl-1H-pyrrol-2-yl]methanimine;ethane.

Molecular Properties

Compound NameN-[3-(1-bromoethenyl)-4-methyl-1H-pyrrol-2-yl]methanimine;ethane
PubChem CID170614255
Molecular FormulaC10H15BrN2
Molecular Weight243.15 g/mol
Exact Mass242.04
IUPAC NameN-[3-(1-bromoethenyl)-4-methyl-1H-pyrrol-2-yl]methanimine;ethane
SMILESC=Nc1[nH]cc(C)c1C(=C)Br.CC
InChIInChI=1S/C8H9BrN2.C2H6/c1-5-4-11-8(10-3)7(5)6(2)9;1-2/h4,11H,2-3H2,1H3;1-2H3
InChIKeyBKIUULMMYIEJPA-UHFFFAOYSA-N
XLogP4.05
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.15
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-bromoethenyl)-4-methyl-1H-pyrrol-2-yl]methanimine;ethane?
The IUPAC name of N-[3-(1-bromoethenyl)-4-methyl-1H-pyrrol-2-yl]methanimine;ethane (CID 170614255) is N-[3-(1-bromoethenyl)-4-methyl-1H-pyrrol-2-yl]methanimine;ethane.
What is the SMILES notation for N-[3-(1-bromoethenyl)-4-methyl-1H-pyrrol-2-yl]methanimine;ethane?
The canonical SMILES for N-[3-(1-bromoethenyl)-4-methyl-1H-pyrrol-2-yl]methanimine;ethane is C=Nc1[nH]cc(C)c1C(=C)Br.CC.
What is the InChIKey of N-[3-(1-bromoethenyl)-4-methyl-1H-pyrrol-2-yl]methanimine;ethane?
The InChIKey is BKIUULMMYIEJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2.C2H6/c1-5-4-11-8(10-3)7(5)6(2)9;1-2/h4,11H,2-3H2,1H3;1-2H3.
What are the key properties of N-[3-(1-bromoethenyl)-4-methyl-1H-pyrrol-2-yl]methanimine;ethane?
N-[3-(1-bromoethenyl)-4-methyl-1H-pyrrol-2-yl]methanimine;ethane has a molecular weight of 243.15 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-bromoethenyl)-4-methyl-1H-pyrrol-2-yl]methanimine;ethane is sourced from PubChem (CID 170614255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).