1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine

C14H19BrN2O2 — CID 113418501

IUPAC1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine
SMILESCC(C)(C)C1CCN(c2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19BrN2O2/c1-14(2,3)10-6-7-16(9-10)12-5-4-11(15)8-13(12)17(18)19/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyFJYJYUCWCQJWEW-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.23
Rot. Bonds2

About 1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine

1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine (PubChem CID 113418501) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine
PubChem CID113418501
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine
SMILESCC(C)(C)C1CCN(c2ccc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19BrN2O2/c1-14(2,3)10-6-7-16(9-10)12-5-4-11(15)8-13(12)17(18)19/h4-5,8,10H,6-7,9H2,1-3H3
InChIKeyFJYJYUCWCQJWEW-UHFFFAOYSA-N
XLogP4.23
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.23
H-Bond Donors ≤ 50
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

1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine
CID 81459176
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015
1-(4-bromo-2-nitrophenyl)piperidin-3-ol
CID 55362682
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]-4-ethylpiperazine
CID 133292809
1-(4-bromo-2-nitrophenyl)azetidin-3-amine
CID 65250097
4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine
CID 63603728
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid
CID 67992125
5-bromo-2-(4-tert-butylpiperidin-1-yl)-3-nitropyridine
CID 62085266
1-(5-bromo-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 79867412
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea
CID 133344994

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine (CID 113418501) is 1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine is CC(C)(C)C1CCN(c2ccc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine?
The InChIKey is FJYJYUCWCQJWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-14(2,3)10-6-7-16(9-10)12-5-4-11(15)8-13(12)17(18)19/h4-5,8,10H,6-7,9H2,1-3H3.
What are the key properties of 1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine?
1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine has a molecular weight of 327.22 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)-3-tert-butylpyrrolidine is sourced from PubChem (CID 113418501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).