(2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride

C10H12BrClN2O2 — CID 171196352

IUPAC(2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride
SMILESCl.O=[N+]([O-])c1cc([C@@H]2CCCN2)ccc1Br
InChIInChI=1S/C10H11BrN2O2.ClH/c11-8-4-3-7(6-10(8)13(14)15)9-2-1-5-12-9;/h3-4,6,9,12H,1-2,5H2;1H/t9-;/m0./s1
InChIKeyANLXLYDSRRJHQQ-FVGYRXGTSA-N
MW307.58 g/mol
LogP3.20
Rot. Bonds2

About (2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride

(2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride (PubChem CID 171196352) has the molecular formula C10H12BrClN2O2 and a molecular weight of 307.58 g/mol. Its IUPAC name is (2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride
PubChem CID171196352
Molecular FormulaC10H12BrClN2O2
Molecular Weight307.58 g/mol
Exact Mass305.98
IUPAC Name(2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride
SMILESCl.O=[N+]([O-])c1cc([C@@H]2CCCN2)ccc1Br
InChIInChI=1S/C10H11BrN2O2.ClH/c11-8-4-3-7(6-10(8)13(14)15)9-2-1-5-12-9;/h3-4,6,9,12H,1-2,5H2;1H/t9-;/m0./s1
InChIKeyANLXLYDSRRJHQQ-FVGYRXGTSA-N
XLogP3.20
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.58
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2R)-2-(4-chloro-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195947
(2R)-2-(4-methyl-3-nitrophenyl)pyrrolidine
CID 66518975
2-nitro-4-[(2R)-pyrrolidin-2-yl]aniline
CID 66518857
(2R)-2-(4-methoxy-3-nitrophenyl)pyrrolidine;hydrochloride
CID 171195879
3-nitro-5-[(2R)-pyrrolidin-2-yl]benzene-1,2-diol;hydrochloride
CID 171195837
2-(4-bromo-3-iodophenyl)pyrrolidine
CID 130043760
4-[(2S)-azetidin-2-yl]-2-nitrophenol;hydrochloride
CID 171196666
(2S)-2-(3-bromo-4-chlorophenyl)pyrrolidine;hydrochloride
CID 171196289
2-bromo-4-[(2R)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171195910
2-(3-methoxy-4-nitrophenyl)azepane
CID 113452612
(2S)-2-(4-fluoro-3-nitrophenyl)azetidine
CID 55278282
2-bromo-4-[(2R)-pyrrolidin-2-yl]phenol
CID 66519672

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride?
The IUPAC name of (2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride (CID 171196352) is (2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride.
What is the SMILES notation for (2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride?
The canonical SMILES for (2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride is Cl.O=[N+]([O-])c1cc([C@@H]2CCCN2)ccc1Br.
What is the InChIKey of (2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride?
The InChIKey is ANLXLYDSRRJHQQ-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H11BrN2O2.ClH/c11-8-4-3-7(6-10(8)13(14)15)9-2-1-5-12-9;/h3-4,6,9,12H,1-2,5H2;1H/t9-;/m0./s1.
What are the key properties of (2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride?
(2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride has a molecular weight of 307.58 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-3-nitrophenyl)pyrrolidine;hydrochloride is sourced from PubChem (CID 171196352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).