1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile

C14H15N3O2 — CID 116958066

IUPAC1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile
SMILESCNC(c1ccc2c(c1)oc(=O)n2C)C1(C#N)CC1
InChIInChI=1S/C14H15N3O2/c1-16-12(14(8-15)5-6-14)9-3-4-10-11(7-9)19-13(18)17(10)2/h3-4,7,12,16H,5-6H2,1-2H3
InChIKeyWBWLXCSUJMPYMM-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.70
Rot. Bonds3

About 1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile

1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile (PubChem CID 116958066) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile
PubChem CID116958066
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile
SMILESCNC(c1ccc2c(c1)oc(=O)n2C)C1(C#N)CC1
InChIInChI=1S/C14H15N3O2/c1-16-12(14(8-15)5-6-14)9-3-4-10-11(7-9)19-13(18)17(10)2/h3-4,7,12,16H,5-6H2,1-2H3
InChIKeyWBWLXCSUJMPYMM-UHFFFAOYSA-N
XLogP1.70
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[methoxy(methylamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116961538
3-methyl-6-[1-(methylamino)-2-sulfanylethyl]-1,3-benzoxazol-2-one
CID 116830693
3-methyl-6-[2,2,2-trifluoro-1-(methylamino)ethyl]-1,3-benzoxazol-2-one
CID 62273831
1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid
CID 116836340
6-[1,4-bis(methylamino)butyl]-3-methyl-1,3-benzoxazol-2-one
CID 116949489
1-[(1,2-dimethylbenzimidazol-5-yl)-(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958696
1-[(3,4-dichlorophenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958075
6-[3-amino-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 116948451
4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
CID 116940059
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
3-methyl-6-[methylamino-(5-methyloxolan-2-yl)methyl]-1,3-benzoxazol-2-one
CID 81329934
6-(1-bromo-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62301096

Frequently Asked Questions

What is the IUPAC name of 1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile (CID 116958066) is 1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile is CNC(c1ccc2c(c1)oc(=O)n2C)C1(C#N)CC1.
What is the InChIKey of 1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile?
The InChIKey is WBWLXCSUJMPYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-16-12(14(8-15)5-6-14)9-3-4-10-11(7-9)19-13(18)17(10)2/h3-4,7,12,16H,5-6H2,1-2H3.
What are the key properties of 1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile?
1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile has a molecular weight of 257.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116958066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).