5-bromo-3-ethoxy-2-methoxybenzonitrile

C10H10BrNO2 — CID 100585737

IUPAC5-bromo-3-ethoxy-2-methoxybenzonitrile
SMILESCCOc1cc(Br)cc(C#N)c1OC
InChIInChI=1S/C10H10BrNO2/c1-3-14-9-5-8(11)4-7(6-12)10(9)13-2/h4-5H,3H2,1-2H3
InChIKeyLKFBBIPKVRBGCE-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.73
Rot. Bonds3

About 5-bromo-3-ethoxy-2-methoxybenzonitrile

5-bromo-3-ethoxy-2-methoxybenzonitrile (PubChem CID 100585737) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 5-bromo-3-ethoxy-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-bromo-3-ethoxy-2-methoxybenzonitrile
PubChem CID100585737
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name5-bromo-3-ethoxy-2-methoxybenzonitrile
SMILESCCOc1cc(Br)cc(C#N)c1OC
InChIInChI=1S/C10H10BrNO2/c1-3-14-9-5-8(11)4-7(6-12)10(9)13-2/h4-5H,3H2,1-2H3
InChIKeyLKFBBIPKVRBGCE-UHFFFAOYSA-N
XLogP2.73
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-bromo-3-ethoxy-2-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile
CID 100585803
3-acetyl-5-bromo-2-ethoxybenzonitrile
CID 171001173
2-amino-5-bromo-3-methoxybenzonitrile
CID 10846901
5-chloro-2,3-diethoxybenzonitrile
CID 100585649
5-bromo-2-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzonitrile
CID 22681620
5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate
CID 174439392
ethyl 2-(3-cyano-4,5-dimethoxyphenyl)-2-oxoacetate
CID 117411928
5-bromo-3-chloro-2-propoxybenzonitrile;ethane
CID 166090943
3-bromo-5-chloro-2-ethoxybenzonitrile
CID 20988293
3-bromo-2-ethoxy-5-fluorobenzonitrile
CID 100584557
methyl 3-(5-bromo-3-cyano-2-methoxyphenyl)propanoate
CID 126586337
5-bromo-2-(cyclobutylmethoxy)-3-methylbenzonitrile
CID 171919359

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-ethoxy-2-methoxybenzonitrile?
The IUPAC name of 5-bromo-3-ethoxy-2-methoxybenzonitrile (CID 100585737) is 5-bromo-3-ethoxy-2-methoxybenzonitrile.
What is the SMILES notation for 5-bromo-3-ethoxy-2-methoxybenzonitrile?
The canonical SMILES for 5-bromo-3-ethoxy-2-methoxybenzonitrile is CCOc1cc(Br)cc(C#N)c1OC.
What is the InChIKey of 5-bromo-3-ethoxy-2-methoxybenzonitrile?
The InChIKey is LKFBBIPKVRBGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-3-14-9-5-8(11)4-7(6-12)10(9)13-2/h4-5H,3H2,1-2H3.
What are the key properties of 5-bromo-3-ethoxy-2-methoxybenzonitrile?
5-bromo-3-ethoxy-2-methoxybenzonitrile has a molecular weight of 256.10 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-ethoxy-2-methoxybenzonitrile is sourced from PubChem (CID 100585737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).