5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile

C20H18Br3N3O — CID 160520064

IUPAC5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile
SMILESN#Cc1cc(Br)ccc1CBr.N#Cc1cc(Br)ccc1CN1CCOCC1
InChIInChI=1S/C12H13BrN2O.C8H5Br2N/c13-12-2-1-10(11(7-12)8-14)9-15-3-5-16-6-4-15;9-4-6-1-2-8(10)3-7(6)5-11/h1-2,7H,3-6,9H2;1-3H,4H2
InChIKeyQUDQIJYKNRQPBV-UHFFFAOYSA-N
MW556.10 g/mol
LogP5.37
Rot. Bonds3

About 5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile

5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile (PubChem CID 160520064) has the molecular formula C20H18Br3N3O and a molecular weight of 556.10 g/mol. Its IUPAC name is 5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile
PubChem CID160520064
Molecular FormulaC20H18Br3N3O
Molecular Weight556.10 g/mol
Exact Mass552.90
IUPAC Name5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile
SMILESN#Cc1cc(Br)ccc1CBr.N#Cc1cc(Br)ccc1CN1CCOCC1
InChIInChI=1S/C12H13BrN2O.C8H5Br2N/c13-12-2-1-10(11(7-12)8-14)9-15-3-5-16-6-4-15;9-4-6-1-2-8(10)3-7(6)5-11/h1-2,7H,3-6,9H2;1-3H,4H2
InChIKeyQUDQIJYKNRQPBV-UHFFFAOYSA-N
XLogP5.37
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.10
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(morpholin-4-ylmethyl)benzonitrile
CID 118537804
5-bromo-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 79712420
4-[(7-bromo-3-methylnaphthalen-2-yl)methyl]morpholine
CID 139210695
4-[[4-bromo-2-(morpholin-4-ylmethyl)phenyl]methyl]morpholine;1-[[4-chloro-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 70566541
4-[(6-bromo-1-benzothiophen-3-yl)methyl]morpholine
CID 117178058
5-bromo-2-(hydroxymethyl)benzonitrile
CID 91883254
5-bromo-2-(sulfanylmethyl)benzonitrile
CID 91874411
5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile
CID 162241536
4-bromo-2-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]benzonitrile
CID 107797947
2-fluoro-4-(morpholin-4-ylmethyl)benzonitrile
CID 66703677
4-[3-(4-bromo-2-methylphenyl)propyl]morpholine
CID 170870052
4-[(3-bromophenyl)methyl]morpholine;hydrochloride
CID 17249740

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile?
The IUPAC name of 5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile (CID 160520064) is 5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile?
The canonical SMILES for 5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile is N#Cc1cc(Br)ccc1CBr.N#Cc1cc(Br)ccc1CN1CCOCC1.
What is the InChIKey of 5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile?
The InChIKey is QUDQIJYKNRQPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O.C8H5Br2N/c13-12-2-1-10(11(7-12)8-14)9-15-3-5-16-6-4-15;9-4-6-1-2-8(10)3-7(6)5-11/h1-2,7H,3-6,9H2;1-3H,4H2.
What are the key properties of 5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile?
5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile has a molecular weight of 556.10 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile is sourced from PubChem (CID 160520064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).