1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine

C11H13BrN2O3 — CID 169490477

IUPAC1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
SMILESCOc1cc(N2CCCC2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O3/c1-17-11-7-9(13-4-2-3-5-13)8(12)6-10(11)14(15)16/h6-7H,2-5H2,1H3
InChIKeyLANPNDPVJWREQW-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.97
Rot. Bonds3

About 1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine

1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine (PubChem CID 169490477) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
PubChem CID169490477
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
SMILESCOc1cc(N2CCCC2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O3/c1-17-11-7-9(13-4-2-3-5-13)8(12)6-10(11)14(15)16/h6-7H,2-5H2,1H3
InChIKeyLANPNDPVJWREQW-UHFFFAOYSA-N
XLogP2.97
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-5-methoxy-4-nitrophenyl)-3-methylpiperidine
CID 169490487
7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane
CID 154588578
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
(3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 167322894
4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde
CID 155146931
[4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol
CID 168838585
1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine
CID 168512257
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981
1-(2,4-dimethoxy-5-nitrophenyl)piperazine
CID 4738746
4-methoxy-5-nitro-2-pyrrolidin-1-ylpyridine
CID 57431518
2-(2-bromo-5-methoxy-4-nitrophenyl)-1-tert-butylpyrrolidine
CID 175587526
(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine?
The IUPAC name of 1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine (CID 169490477) is 1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine.
What is the SMILES notation for 1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine?
The canonical SMILES for 1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine is COc1cc(N2CCCC2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine?
The InChIKey is LANPNDPVJWREQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-17-11-7-9(13-4-2-3-5-13)8(12)6-10(11)14(15)16/h6-7H,2-5H2,1H3.
What are the key properties of 1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine?
1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine has a molecular weight of 301.14 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine is sourced from PubChem (CID 169490477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).