3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile

C16H12BrNO — CID 4015877

IUPAC3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC=Cc1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H12BrNO/c17-15-7-3-14(4-8-15)12-19-16-9-5-13(6-10-16)2-1-11-18/h1-10H,12H2
InChIKeyPOJVCEWHWZZNLR-UHFFFAOYSA-N
MW314.18 g/mol
LogP4.56
Rot. Bonds4

About 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile

3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 4015877) has the molecular formula C16H12BrNO and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID4015877
Molecular FormulaC16H12BrNO
Molecular Weight314.18 g/mol
Exact Mass313.01
IUPAC Name3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#CC=Cc1ccc(OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H12BrNO/c17-15-7-3-14(4-8-15)12-19-16-9-5-13(6-10-16)2-1-11-18/h1-10H,12H2
InChIKeyPOJVCEWHWZZNLR-UHFFFAOYSA-N
XLogP4.56
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.56
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

(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 6277779
(E)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 83477820
3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 169484500
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126373754
3-[4-[(4-bromophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3448531
(E)-3-[4-[(4-bromophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1472319
(4-acetamidophenyl) (E)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoate
CID 102530857
3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
CID 3953262
1-[4-[(4-bromophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126217743
2-(benzenesulfonyl)-3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 5070643
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]phenol
CID 3419984

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile (CID 4015877) is 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile is N#CC=Cc1ccc(OCc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is POJVCEWHWZZNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO/c17-15-7-3-14(4-8-15)12-19-16-9-5-13(6-10-16)2-1-11-18/h1-10H,12H2.
What are the key properties of 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile?
3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 314.18 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 4015877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).