2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid

C18H12BrN3O3 — CID 126053129

IUPAC2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid
SMILESN#C/C(=C\c1cc(Br)ccc1OCC(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H12BrN3O3/c19-13-5-6-16(25-10-17(23)24)11(8-13)7-12(9-20)18-21-14-3-1-2-4-15(14)22-18/h1-8H,10H2,(H,21,22)(H,23,24)/b12-7+
InChIKeyLOHZSOPMPNLNLP-KPKJPENVSA-N
MW398.22 g/mol
LogP3.85
Rot. Bonds5

About 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid

2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid (PubChem CID 126053129) has the molecular formula C18H12BrN3O3 and a molecular weight of 398.22 g/mol. Its IUPAC name is 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid
PubChem CID126053129
Molecular FormulaC18H12BrN3O3
Molecular Weight398.22 g/mol
Exact Mass397.01
IUPAC Name2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid
SMILESN#C/C(=C\c1cc(Br)ccc1OCC(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C18H12BrN3O3/c19-13-5-6-16(25-10-17(23)24)11(8-13)7-12(9-20)18-21-14-3-1-2-4-15(14)22-18/h1-8H,10H2,(H,21,22)(H,23,24)/b12-7+
InChIKeyLOHZSOPMPNLNLP-KPKJPENVSA-N
XLogP3.85
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 5291027
(Z)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 92971882
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]acetic acid
CID 4112827
(E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 50871337
2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126050353
(E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 6240576
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5338602
4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126079621
3-(5-bromo-2-methoxyphenyl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135499037
(Z)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126379362
(E)-2-(1H-benzimidazol-2-yl)-3-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enenitrile
CID 39974002
2-[4-bromo-2-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]phenoxy]acetic acid
CID 2212876

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid (CID 126053129) is 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid is N#C/C(=C\c1cc(Br)ccc1OCC(=O)O)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid?
The InChIKey is LOHZSOPMPNLNLP-KPKJPENVSA-N. The full InChI is InChI=1S/C18H12BrN3O3/c19-13-5-6-16(25-10-17(23)24)11(8-13)7-12(9-20)18-21-14-3-1-2-4-15(14)22-18/h1-8H,10H2,(H,21,22)(H,23,24)/b12-7+.
What are the key properties of 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid?
2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid has a molecular weight of 398.22 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid is sourced from PubChem (CID 126053129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).