2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile

C14H12N4O2 — CID 116883173

IUPAC2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile
SMILESCCC(C#N)c1ncc(-c2ccc3oc(=O)[nH]c3c2)[nH]1
InChIInChI=1S/C14H12N4O2/c1-2-8(6-15)13-16-7-11(17-13)9-3-4-12-10(5-9)18-14(19)20-12/h3-5,7-8H,2H2,1H3,(H,16,17)(H,18,19)
InChIKeyQRPTWPLIOGLAEA-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.53
Rot. Bonds3

About 2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile

2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile (PubChem CID 116883173) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile.

Molecular Properties

Compound Name2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile
PubChem CID116883173
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile
SMILESCCC(C#N)c1ncc(-c2ccc3oc(=O)[nH]c3c2)[nH]1
InChIInChI=1S/C14H12N4O2/c1-2-8(6-15)13-16-7-11(17-13)9-3-4-12-10(5-9)18-14(19)20-12/h3-5,7-8H,2H2,1H3,(H,16,17)(H,18,19)
InChIKeyQRPTWPLIOGLAEA-UHFFFAOYSA-N
XLogP2.53
TPSA98.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxyphenyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
CID 47053460
2-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H-imidazole-5-carbonitrile
CID 44339865
2-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]propan-2-ylurea
CID 137631484
Carbamic acid, (4-(4-methoxyphenyl)-1H-imidazol-2-YL)-, methyl ester
CID 42623
N-[2-methoxy-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]but-2-ynamide
CID 124100491
tert-butyl 2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 129096453
tert-butyl (2S)-2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 129096455
3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)-2H-1,3-benzoxazole
CID 138692185
N-[(5-fluoro-6,7-dihydro-1H-benzimidazol-2-yl)methyl]-2-[2-oxo-5-(trifluoromethyl)-1,3-benzoxazol-3-yl]ethanimidate
CID 163580854
tert-butyl N-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]carbamate
CID 168985102
[3-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]phenyl]carbamic acid
CID 170158149
3-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethyl]-2-oxo-1,3-benzoxazole-6-carbonitrile
CID 168926455

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile?
The IUPAC name of 2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile (CID 116883173) is 2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile.
What is the SMILES notation for 2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile?
The canonical SMILES for 2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile is CCC(C#N)c1ncc(-c2ccc3oc(=O)[nH]c3c2)[nH]1.
What is the InChIKey of 2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile?
The InChIKey is QRPTWPLIOGLAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-2-8(6-15)13-16-7-11(17-13)9-3-4-12-10(5-9)18-14(19)20-12/h3-5,7-8H,2H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile?
2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile has a molecular weight of 268.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile is sourced from PubChem (CID 116883173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).