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

C14H19BrN2O3 — CID 168512257

IUPAC1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine
SMILESCCCCOc1cc(N2CCCC2)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H19BrN2O3/c1-2-3-8-20-14-10-12(16-6-4-5-7-16)13(17(18)19)9-11(14)15/h9-10H,2-8H2,1H3
InChIKeyDBMHDIGPTVSSIZ-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.14
Rot. Bonds6

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

1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine (PubChem CID 168512257) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine
PubChem CID168512257
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine
SMILESCCCCOc1cc(N2CCCC2)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C14H19BrN2O3/c1-2-3-8-20-14-10-12(16-6-4-5-7-16)13(17(18)19)9-11(14)15/h9-10H,2-8H2,1H3
InChIKeyDBMHDIGPTVSSIZ-UHFFFAOYSA-N
XLogP4.14
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477
1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
1-(5-bromo-4-methyl-2-nitrophenyl)pyrrolidine
CID 139034981
dimethyl 3-(4-bromo-5-butoxy-2-nitrophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631957
4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde
CID 155146931
2-bromo-5-nitro-4-piperidin-1-ylpyridine
CID 137390842
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(4-octoxyphenyl)methanimine
CID 3626719
ethyl 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate
CID 50879094
1-(2-butoxyphenyl)pyrrolidine
CID 154391189
1,2,4-tribromo-5-butoxybenzene
CID 101293487
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine?
The IUPAC name of 1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine (CID 168512257) is 1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine.
What is the SMILES notation for 1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine?
The canonical SMILES for 1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine is CCCCOc1cc(N2CCCC2)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine?
The InChIKey is DBMHDIGPTVSSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-2-3-8-20-14-10-12(16-6-4-5-7-16)13(17(18)19)9-11(14)15/h9-10H,2-8H2,1H3.
What are the key properties of 1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine?
1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine has a molecular weight of 343.22 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine is sourced from PubChem (CID 168512257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).