1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile

C13H13BrN2O2 — CID 115369074

IUPAC1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile
SMILESCOc1cc(Br)ccc1C(=O)N1CCCC1C#N
InChIInChI=1S/C13H13BrN2O2/c1-18-12-7-9(14)4-5-11(12)13(17)16-6-2-3-10(16)8-15/h4-5,7,10H,2-3,6H2,1H3
InChIKeyZGCWSWKLGOGKTI-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.59
Rot. Bonds2

About 1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile

1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile (PubChem CID 115369074) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile
PubChem CID115369074
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile
SMILESCOc1cc(Br)ccc1C(=O)N1CCCC1C#N
InChIInChI=1S/C13H13BrN2O2/c1-18-12-7-9(14)4-5-11(12)13(17)16-6-2-3-10(16)8-15/h4-5,7,10H,2-3,6H2,1H3
InChIKeyZGCWSWKLGOGKTI-UHFFFAOYSA-N
XLogP2.59
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile
CID 122134535
(4-bromo-2-methoxyphenyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 79005801
1-(5-bromo-2-hydroxybenzoyl)pyrrolidine-2-carbonitrile
CID 107729572
(4-bromo-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 78987496
(4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639440
1-(6-bromonaphthalene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 115353850
1-(4-hydroxy-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 107671433
1-(3-methoxythiophene-2-carbonyl)pyrrolidine-2-carbonitrile
CID 81122408
1-(4-fluoro-2-methylbenzoyl)pyrrolidine-2-carbonitrile
CID 113399970
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
(4-amino-2-methylpiperidin-1-yl)-(4-bromo-2-methoxyphenyl)methanone
CID 115369691
1-(4-fluoro-2-iodobenzoyl)pyrrolidine-2-carbonitrile
CID 114029268

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile?
The IUPAC name of 1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile (CID 115369074) is 1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile is COc1cc(Br)ccc1C(=O)N1CCCC1C#N.
What is the InChIKey of 1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile?
The InChIKey is ZGCWSWKLGOGKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-18-12-7-9(14)4-5-11(12)13(17)16-6-2-3-10(16)8-15/h4-5,7,10H,2-3,6H2,1H3.
What are the key properties of 1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile?
1-(4-bromo-2-methoxybenzoyl)pyrrolidine-2-carbonitrile has a molecular weight of 309.16 g/mol, XLogP of 2.59, 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-methoxybenzoyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 115369074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).