(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile

C12H12BrNO — CID 55206726

IUPAC(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(Br)cc1/C=C/C#N
InChIInChI=1S/C12H12BrNO/c1-2-8-15-12-6-5-11(13)9-10(12)4-3-7-14/h3-6,9H,2,8H2,1H3/b4-3+
InChIKeyCRFQDOYHERFUDI-ONEGZZNKSA-N
MW266.14 g/mol
LogP3.77
Rot. Bonds4

About (E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile

(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile (PubChem CID 55206726) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile
PubChem CID55206726
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile
SMILESCCCOc1ccc(Br)cc1/C=C/C#N
InChIInChI=1S/C12H12BrNO/c1-2-8-15-12-6-5-11(13)9-10(12)4-3-7-14/h3-6,9H,2,8H2,1H3/b4-3+
InChIKeyCRFQDOYHERFUDI-ONEGZZNKSA-N
XLogP3.77
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-propoxyphenyl)prop-2-en-1-ol
CID 79334203
3-(5-bromo-2-propoxyphenyl)prop-2-enal
CID 79330486
(E)-4-(5-bromo-2-propoxyphenyl)but-3-en-2-amine
CID 103091541
(E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 6278260
3-(2,5-diethoxyphenyl)prop-2-enenitrile
CID 54371745
(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 82161335
2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid
CID 131846401
(Z)-4-(5-bromo-2-propoxyphenyl)-3-methylbut-3-en-2-ol
CID 103091202
4-bromo-2-tert-butyl-1-propoxybenzene
CID 22619457
(E)-3-(5-bromo-2-propoxyphenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565262
4-bromo-1,2-dibutoxybenzene
CID 10870333
(Z)-4-(5-bromo-2-propoxyphenyl)-N-ethyl-3-methylbut-3-en-2-amine
CID 103093379

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile (CID 55206726) is (E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile is CCCOc1ccc(Br)cc1/C=C/C#N.
What is the InChIKey of (E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile?
The InChIKey is CRFQDOYHERFUDI-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-2-8-15-12-6-5-11(13)9-10(12)4-3-7-14/h3-6,9H,2,8H2,1H3/b4-3+.
What are the key properties of (E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile?
(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile has a molecular weight of 266.14 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-propoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 55206726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).