2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile

C15H13FN2O — CID 68584984

IUPAC2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile
SMILESC=C(C)c1c(C)c(C#N)c2nc(C3CC3)oc2c1F
InChIInChI=1S/C15H13FN2O/c1-7(2)11-8(3)10(6-17)13-14(12(11)16)19-15(18-13)9-4-5-9/h9H,1,4-5H2,2-3H3
InChIKeySAZKPXUTMVPBCG-UHFFFAOYSA-N
MW256.28 g/mol
LogP4.06
Rot. Bonds2

About 2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile

2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile (PubChem CID 68584984) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile
PubChem CID68584984
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile
SMILESC=C(C)c1c(C)c(C#N)c2nc(C3CC3)oc2c1F
InChIInChI=1S/C15H13FN2O/c1-7(2)11-8(3)10(6-17)13-14(12(11)16)19-15(18-13)9-4-5-9/h9H,1,4-5H2,2-3H3
InChIKeySAZKPXUTMVPBCG-UHFFFAOYSA-N
XLogP4.06
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-2-cyclopropyl-7-fluoro-5-methyl-1,3-benzoxazole-6-carboxylic acid
CID 68587388
2-cyclopentyl-7-fluoro-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584553
2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetic acid
CID 68585401
2-cyclopropyl-7-[(1R,3S)-3-(dimethylamino)cyclopentyl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584988
2-cyclopropyl-6-(2,3-difluorophenyl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68585123
2-cyclopropyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-6-ethyl-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68584869
2-[(1-acetylazetidin-3-yl)-methylamino]-6,7-difluoro-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 68585011
6-bromo-4-cyano-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide
CID 68584962
6-(3-aminophenyl)-2-cyclopropyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-1,3-benzoxazole-4-carbonitrile
CID 51042118
2-cyclopentyl-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 52943291
7-fluoro-5-methyl-2-(methylaminomethyl)-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584728
7-fluoro-5-methyl-2-morpholin-4-yl-6-phenyl-1,3-benzoxazole-4-carbonitrile
CID 68584434

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile?
The IUPAC name of 2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile (CID 68584984) is 2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile?
The canonical SMILES for 2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile is C=C(C)c1c(C)c(C#N)c2nc(C3CC3)oc2c1F.
What is the InChIKey of 2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile?
The InChIKey is SAZKPXUTMVPBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c1-7(2)11-8(3)10(6-17)13-14(12(11)16)19-15(18-13)9-4-5-9/h9H,1,4-5H2,2-3H3.
What are the key properties of 2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile?
2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile has a molecular weight of 256.28 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-fluoro-5-methyl-6-prop-1-en-2-yl-1,3-benzoxazole-4-carbonitrile is sourced from PubChem (CID 68584984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).