(3-chloro-4-iodophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone

C14H16ClIN2O — CID 103209333

IUPAC(3-chloro-4-iodophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
SMILESCC1CC2CNCC2N1C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H16ClIN2O/c1-8-4-10-6-17-7-13(10)18(8)14(19)9-2-3-12(16)11(15)5-9/h2-3,5,8,10,13,17H,4,6-7H2,1H3
InChIKeySVIYEVFHIQERJB-UHFFFAOYSA-N
MW390.65 g/mol
LogP2.77
Rot. Bonds1

About (3-chloro-4-iodophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone

(3-chloro-4-iodophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone (PubChem CID 103209333) has the molecular formula C14H16ClIN2O and a molecular weight of 390.65 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
PubChem CID103209333
Molecular FormulaC14H16ClIN2O
Molecular Weight390.65 g/mol
Exact Mass390.00
IUPAC Name(3-chloro-4-iodophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
SMILESCC1CC2CNCC2N1C(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C14H16ClIN2O/c1-8-4-10-6-17-7-13(10)18(8)14(19)9-2-3-12(16)11(15)5-9/h2-3,5,8,10,13,17H,4,6-7H2,1H3
InChIKeySVIYEVFHIQERJB-UHFFFAOYSA-N
XLogP2.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.65
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-chloro-4-iodophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone with MolForge

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Related Compounds

PF-184298
CID 11392888
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(S)-3-chloro-N-isobutyl-N-(pyrrolidin-3-yl)benzamide
CID 11300496
(S)-2,4-dichloro-N-isobutyl-N-(pyrrolidin-3-yl)benzamide
CID 11336016
(S)-2,3-dichloro-N-cyclopentyl-N-(pyrrolidin-3-yl)benzamide
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CID 45268323
4-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
CID 16189430
(S)-2-chloro-N-(cyclobutylmethyl)-N-(pyrrolidin-3-yl)benzamide
CID 45269318
(S)-2,5-dichloro-N-isobutyl-N-(pyrrolidin-3-yl)benzamide
CID 46882859
(S)-3,5-dichloro-N-isobutyl-N-(pyrrolidin-3-yl)benzamide
CID 46882860
(S)-3-chloro-N-isobutyl-2-methyl-N-(pyrrolidin-3-yl)benzamide
CID 46882910
(S)-2-chloro-3-fluoro-N-isobutyl-N-(pyrrolidin-3-yl)benzamide
CID 46882911

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The IUPAC name of (3-chloro-4-iodophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone (CID 103209333) is (3-chloro-4-iodophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone.
What is the SMILES notation for (3-chloro-4-iodophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The canonical SMILES for (3-chloro-4-iodophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone is CC1CC2CNCC2N1C(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of (3-chloro-4-iodophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
The InChIKey is SVIYEVFHIQERJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClIN2O/c1-8-4-10-6-17-7-13(10)18(8)14(19)9-2-3-12(16)11(15)5-9/h2-3,5,8,10,13,17H,4,6-7H2,1H3.
What are the key properties of (3-chloro-4-iodophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone?
(3-chloro-4-iodophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone has a molecular weight of 390.65 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone is sourced from PubChem (CID 103209333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).