(2-chloro-4-iodophenyl)-methyl-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)azanium

C12H15ClIN2+ — CID 145111231

IUPAC(2-chloro-4-iodophenyl)-methyl-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)azanium
SMILESCC1CCC([NH+](C)c2ccc(I)cc2Cl)=N1
InChIInChI=1S/C12H14ClIN2/c1-8-3-6-12(15-8)16(2)11-5-4-9(14)7-10(11)13/h4-5,7-8H,3,6H2,1-2H3/p+1
InChIKeyKRIHMRBQVVGPHQ-UHFFFAOYSA-O
MW349.62 g/mol
LogP2.67
Rot. Bonds1

About (2-chloro-4-iodophenyl)-methyl-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)azanium

(2-chloro-4-iodophenyl)-methyl-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)azanium (PubChem CID 145111231) has the molecular formula C12H15ClIN2+ and a molecular weight of 349.62 g/mol. Its IUPAC name is (2-chloro-4-iodophenyl)-methyl-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)azanium.

Molecular Properties

Compound Name(2-chloro-4-iodophenyl)-methyl-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)azanium
PubChem CID145111231
Molecular FormulaC12H15ClIN2+
Molecular Weight349.62 g/mol
Exact Mass349.00
IUPAC Name(2-chloro-4-iodophenyl)-methyl-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)azanium
SMILESCC1CCC([NH+](C)c2ccc(I)cc2Cl)=N1
InChIInChI=1S/C12H14ClIN2/c1-8-3-6-12(15-8)16(2)11-5-4-9(14)7-10(11)13/h4-5,7-8H,3,6H2,1-2H3/p+1
InChIKeyKRIHMRBQVVGPHQ-UHFFFAOYSA-O
XLogP2.67
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.62
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-iodophenyl)-methyl-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)azanium?
The IUPAC name of (2-chloro-4-iodophenyl)-methyl-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)azanium (CID 145111231) is (2-chloro-4-iodophenyl)-methyl-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)azanium.
What is the SMILES notation for (2-chloro-4-iodophenyl)-methyl-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)azanium?
The canonical SMILES for (2-chloro-4-iodophenyl)-methyl-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)azanium is CC1CCC([NH+](C)c2ccc(I)cc2Cl)=N1.
What is the InChIKey of (2-chloro-4-iodophenyl)-methyl-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)azanium?
The InChIKey is KRIHMRBQVVGPHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14ClIN2/c1-8-3-6-12(15-8)16(2)11-5-4-9(14)7-10(11)13/h4-5,7-8H,3,6H2,1-2H3/p+1.
What are the key properties of (2-chloro-4-iodophenyl)-methyl-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)azanium?
(2-chloro-4-iodophenyl)-methyl-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)azanium has a molecular weight of 349.62 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-iodophenyl)-methyl-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)azanium is sourced from PubChem (CID 145111231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).