2-bromo-3-propoxybenzonitrile

C10H10BrNO — CID 172915392

IUPAC2-bromo-3-propoxybenzonitrile
SMILESCCCOc1cccc(C#N)c1Br
InChIInChI=1S/C10H10BrNO/c1-2-6-13-9-5-3-4-8(7-12)10(9)11/h3-5H,2,6H2,1H3
InChIKeyPKDVICPROSNMSF-UHFFFAOYSA-N
MW240.10 g/mol
LogP3.11
Rot. Bonds3

About 2-bromo-3-propoxybenzonitrile

2-bromo-3-propoxybenzonitrile (PubChem CID 172915392) has the molecular formula C10H10BrNO and a molecular weight of 240.10 g/mol. Its IUPAC name is 2-bromo-3-propoxybenzonitrile.

Molecular Properties

Compound Name2-bromo-3-propoxybenzonitrile
PubChem CID172915392
Molecular FormulaC10H10BrNO
Molecular Weight240.10 g/mol
Exact Mass238.99
IUPAC Name2-bromo-3-propoxybenzonitrile
SMILESCCCOc1cccc(C#N)c1Br
InChIInChI=1S/C10H10BrNO/c1-2-6-13-9-5-3-4-8(7-12)10(9)11/h3-5H,2,6H2,1H3
InChIKeyPKDVICPROSNMSF-UHFFFAOYSA-N
XLogP3.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-(2-methoxyethoxy)benzonitrile
CID 172915395
3-butoxybenzene-1,2-dicarbonitrile
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3-methyl-2-(2-propoxyphenoxy)benzonitrile
CID 107107419
(2-bromo-3-propoxyphenyl)methanol
CID 118270127
(2-bromo-3-propoxyphenyl)methanamine
CID 151857496
2-amino-3-pentoxybenzonitrile
CID 104717212
2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile
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2-bromo-3-fluoro-4-(2-propoxyethoxy)benzonitrile
CID 107534385
2-bromo-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]benzonitrile
CID 167914860
2-bromo-3-(difluoromethoxy)benzonitrile
CID 118996349
1-bromo-2,3-dipropoxybenzene
CID 91157628
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-propoxybenzonitrile?
The IUPAC name of 2-bromo-3-propoxybenzonitrile (CID 172915392) is 2-bromo-3-propoxybenzonitrile.
What is the SMILES notation for 2-bromo-3-propoxybenzonitrile?
The canonical SMILES for 2-bromo-3-propoxybenzonitrile is CCCOc1cccc(C#N)c1Br.
What is the InChIKey of 2-bromo-3-propoxybenzonitrile?
The InChIKey is PKDVICPROSNMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO/c1-2-6-13-9-5-3-4-8(7-12)10(9)11/h3-5H,2,6H2,1H3.
What are the key properties of 2-bromo-3-propoxybenzonitrile?
2-bromo-3-propoxybenzonitrile has a molecular weight of 240.10 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-propoxybenzonitrile is sourced from PubChem (CID 172915392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).