N-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate

C12H14N4O2 — CID 173259231

IUPACN-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
SMILESCc1c(N=C([O-])c2ccccc2)on[n+]1N(C)C
InChIInChI=1S/C12H14N4O2/c1-9-12(18-14-16(9)15(2)3)13-11(17)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyBLDVNKAILGNMRI-UHFFFAOYSA-N
MW246.27 g/mol
LogP-0.09
Rot. Bonds3

About N-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate

N-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (PubChem CID 173259231) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate.

Molecular Properties

Compound NameN-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
PubChem CID173259231
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
SMILESCc1c(N=C([O-])c2ccccc2)on[n+]1N(C)C
InChIInChI=1S/C12H14N4O2/c1-9-12(18-14-16(9)15(2)3)13-11(17)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyBLDVNKAILGNMRI-UHFFFAOYSA-N
XLogP-0.09
TPSA68.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[3-(dimethylamino)-4-methylsulfanyloxadiazol-3-ium-5-yl]benzenecarboximidate
CID 53275367
(Z)-N-[4-bromo-3-(4-methylphenyl)oxadiazol-3-ium-5-yl]benzenecarboximidate
CID 177401320
(Z)-N-(3-methyloxadiazol-3-ium-5-yl)benzenecarboximidate
CID 46784481
(Z)-N-[4-[(2-methoxyethylamino)methyl]-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate;hydrochloride
CID 53275195
(Z)-N-[4-(2-ethoxy-2-oxoacetyl)-3-propan-2-yloxadiazol-3-ium-5-yl]benzenecarboximidate
CID 53277387
sodium N-phenylbenzenecarboximidate
CID 101478237
sodium N-hydroxybenzenecarboximidate
CID 141386787
CID 12505640
CID 12505640
N-(5-diazonio-2,4-dimethoxyphenyl)benzenecarboximidate;hydrochloride
CID 171375778
(E)-N-[4-(4-methylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate
CID 135069440
(Z)-N-[4-[[5-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-3-(4-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]-3-methyloxadiazol-3-ium-5-yl]benzenecarboximidate
CID 53297009
CID 102282703
CID 102282703

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?
The IUPAC name of N-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate (CID 173259231) is N-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate.
What is the SMILES notation for N-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?
The canonical SMILES for N-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is Cc1c(N=C([O-])c2ccccc2)on[n+]1N(C)C.
What is the InChIKey of N-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?
The InChIKey is BLDVNKAILGNMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9-12(18-14-16(9)15(2)3)13-11(17)10-7-5-4-6-8-10/h4-8H,1-3H3.
What are the key properties of N-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate?
N-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate has a molecular weight of 246.27 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-4-methyloxadiazol-3-ium-5-yl]benzenecarboximidate is sourced from PubChem (CID 173259231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).