1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile

C14H15N3O — CID 116958064

IUPAC1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile
SMILESCNC(c1ccc2oc(C)nc2c1)C1(C#N)CC1
InChIInChI=1S/C14H15N3O/c1-9-17-11-7-10(3-4-12(11)18-9)13(16-2)14(8-15)5-6-14/h3-4,7,13,16H,5-6H2,1-2H3
InChIKeyGEGPJLRLYQHPMK-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.70
Rot. Bonds3

About 1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile

1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile (PubChem CID 116958064) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile
PubChem CID116958064
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile
SMILESCNC(c1ccc2oc(C)nc2c1)C1(C#N)CC1
InChIInChI=1S/C14H15N3O/c1-9-17-11-7-10(3-4-12(11)18-9)13(16-2)14(8-15)5-6-14/h3-4,7,13,16H,5-6H2,1-2H3
InChIKeyGEGPJLRLYQHPMK-UHFFFAOYSA-N
XLogP2.70
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile (CID 116958064) is 1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile is CNC(c1ccc2oc(C)nc2c1)C1(C#N)CC1.
What is the InChIKey of 1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile?
The InChIKey is GEGPJLRLYQHPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-9-17-11-7-10(3-4-12(11)18-9)13(16-2)14(8-15)5-6-14/h3-4,7,13,16H,5-6H2,1-2H3.
What are the key properties of 1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile?
1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile has a molecular weight of 241.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116958064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).