5-bromo-3-chloro-2-propoxybenzonitrile;ethane

C12H15BrClNO — CID 166090943

IUPAC5-bromo-3-chloro-2-propoxybenzonitrile;ethane
SMILESCC.CCCOc1c(Cl)cc(Br)cc1C#N
InChIInChI=1S/C10H9BrClNO.C2H6/c1-2-3-14-10-7(6-13)4-8(11)5-9(10)12;1-2/h4-5H,2-3H2,1H3;1-2H3
InChIKeyFZUSDSHQRPIYGM-UHFFFAOYSA-N
MW304.62 g/mol
LogP4.79
Rot. Bonds3

About 5-bromo-3-chloro-2-propoxybenzonitrile;ethane

5-bromo-3-chloro-2-propoxybenzonitrile;ethane (PubChem CID 166090943) has the molecular formula C12H15BrClNO and a molecular weight of 304.62 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-propoxybenzonitrile;ethane.

Molecular Properties

Compound Name5-bromo-3-chloro-2-propoxybenzonitrile;ethane
PubChem CID166090943
Molecular FormulaC12H15BrClNO
Molecular Weight304.62 g/mol
Exact Mass303.00
IUPAC Name5-bromo-3-chloro-2-propoxybenzonitrile;ethane
SMILESCC.CCCOc1c(Cl)cc(Br)cc1C#N
InChIInChI=1S/C10H9BrClNO.C2H6/c1-2-3-14-10-7(6-13)4-8(11)5-9(10)12;1-2/h4-5H,2-3H2,1H3;1-2H3
InChIKeyFZUSDSHQRPIYGM-UHFFFAOYSA-N
XLogP4.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 125116272
5,11,17,23-tetrabromo-25,26,27,28-tetrapropoxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 11309135
3-chloro-5-(6-hydroxynaphthalen-1-yl)-2-propoxybenzonitrile
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5-bromo-3-ethoxy-2-methoxybenzonitrile
CID 100585737
5-bromo-1,3-dichloro-2-(3-chloropropoxy)benzene
CID 148761209
2-(aminomethyl)-5-bromo-3-chlorobenzonitrile
CID 171013590
2-bromo-4-propoxybenzonitrile
CID 104573953
3-bromo-5-chloro-2-ethoxybenzonitrile
CID 20988293
2,4-diamino-6-(3,5-dibromo-2-propoxyphenyl)pyrimidine-5-carbonitrile
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3-acetyl-5-bromo-2-ethoxybenzonitrile
CID 171001173
methyl 3-chloro-5-cyano-4-ethoxybenzoate
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5-bromo-3-ethoxy-2-(2-methylpropoxy)benzonitrile
CID 100585803

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-propoxybenzonitrile;ethane?
The IUPAC name of 5-bromo-3-chloro-2-propoxybenzonitrile;ethane (CID 166090943) is 5-bromo-3-chloro-2-propoxybenzonitrile;ethane.
What is the SMILES notation for 5-bromo-3-chloro-2-propoxybenzonitrile;ethane?
The canonical SMILES for 5-bromo-3-chloro-2-propoxybenzonitrile;ethane is CC.CCCOc1c(Cl)cc(Br)cc1C#N.
What is the InChIKey of 5-bromo-3-chloro-2-propoxybenzonitrile;ethane?
The InChIKey is FZUSDSHQRPIYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO.C2H6/c1-2-3-14-10-7(6-13)4-8(11)5-9(10)12;1-2/h4-5H,2-3H2,1H3;1-2H3.
What are the key properties of 5-bromo-3-chloro-2-propoxybenzonitrile;ethane?
5-bromo-3-chloro-2-propoxybenzonitrile;ethane has a molecular weight of 304.62 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-2-propoxybenzonitrile;ethane is sourced from PubChem (CID 166090943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).