1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine

C11H12BrIN2O3 — CID 168515536

IUPAC1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine
SMILESCOc1c(Br)cc(I)c(N2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12BrIN2O3/c1-18-11-7(12)6-8(13)9(10(11)15(16)17)14-4-2-3-5-14/h6H,2-5H2,1H3
InChIKeyKFJHDCLWQHPGPA-UHFFFAOYSA-N
MW427.04 g/mol
LogP3.57
Rot. Bonds3

About 1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine

1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine (PubChem CID 168515536) has the molecular formula C11H12BrIN2O3 and a molecular weight of 427.04 g/mol. Its IUPAC name is 1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine
PubChem CID168515536
Molecular FormulaC11H12BrIN2O3
Molecular Weight427.04 g/mol
Exact Mass425.91
IUPAC Name1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine
SMILESCOc1c(Br)cc(I)c(N2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12BrIN2O3/c1-18-11-7(12)6-8(13)9(10(11)15(16)17)14-4-2-3-5-14/h6H,2-5H2,1H3
InChIKeyKFJHDCLWQHPGPA-UHFFFAOYSA-N
XLogP3.57
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.04
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide
CID 168651555
1-(6-bromo-3-iodo-2-methoxyphenyl)pyrrolidine
CID 168514103
1-(2,4-dibromo-6-chloro-3-methoxyphenyl)pyrrolidine
CID 168512911
1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 168512262
1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477
1-[2-iodo-4-nitro-6-(trifluoromethyl)phenyl]pyrrolidine
CID 168513147
1-(2-chloro-6-methoxy-4-nitrophenyl)piperidine
CID 50879928
1-(4-bromo-2-methyl-6-nitrophenyl)piperidine
CID 151284245
1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
CID 12767694
1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine
CID 168513229
(3,5-dibromo-4-methoxy-2-nitrophenyl)-pentafluoro-λ6-sulfane
CID 59642134
1-bromo-2,5-difluoro-4-methoxy-3-nitrobenzene
CID 170434827

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine?
The IUPAC name of 1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine (CID 168515536) is 1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine.
What is the SMILES notation for 1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine?
The canonical SMILES for 1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine is COc1c(Br)cc(I)c(N2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine?
The InChIKey is KFJHDCLWQHPGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrIN2O3/c1-18-11-7(12)6-8(13)9(10(11)15(16)17)14-4-2-3-5-14/h6H,2-5H2,1H3.
What are the key properties of 1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine?
1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine has a molecular weight of 427.04 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)pyrrolidine is sourced from PubChem (CID 168515536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).