methyl N-(1-chloro-3-cyanopropan-2-yl)-4-methylbenzenecarboximidate

C13H15ClN2O — CID 11687457

IUPACmethyl N-(1-chloro-3-cyanopropan-2-yl)-4-methylbenzenecarboximidate
SMILESCO/C(=N\C(CCl)CC#N)c1ccc(C)cc1
InChIInChI=1S/C13H15ClN2O/c1-10-3-5-11(6-4-10)13(17-2)16-12(9-14)7-8-15/h3-6,12H,7,9H2,1-2H3/b16-13-
InChIKeyDKXWOTBNUJJRIL-SSZFMOIBSA-N
MW250.73 g/mol
LogP2.91
Rot. Bonds4

About methyl N-(1-chloro-3-cyanopropan-2-yl)-4-methylbenzenecarboximidate

methyl N-(1-chloro-3-cyanopropan-2-yl)-4-methylbenzenecarboximidate (PubChem CID 11687457) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is methyl N-(1-chloro-3-cyanopropan-2-yl)-4-methylbenzenecarboximidate.

Molecular Properties

Compound Namemethyl N-(1-chloro-3-cyanopropan-2-yl)-4-methylbenzenecarboximidate
PubChem CID11687457
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Namemethyl N-(1-chloro-3-cyanopropan-2-yl)-4-methylbenzenecarboximidate
SMILESCO/C(=N\C(CCl)CC#N)c1ccc(C)cc1
InChIInChI=1S/C13H15ClN2O/c1-10-3-5-11(6-4-10)13(17-2)16-12(9-14)7-8-15/h3-6,12H,7,9H2,1-2H3/b16-13-
InChIKeyDKXWOTBNUJJRIL-SSZFMOIBSA-N
XLogP2.91
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(1-chloro-3-cyanopropan-2-yl)-4-methylbenzenecarboximidate?
The IUPAC name of methyl N-(1-chloro-3-cyanopropan-2-yl)-4-methylbenzenecarboximidate (CID 11687457) is methyl N-(1-chloro-3-cyanopropan-2-yl)-4-methylbenzenecarboximidate.
What is the SMILES notation for methyl N-(1-chloro-3-cyanopropan-2-yl)-4-methylbenzenecarboximidate?
The canonical SMILES for methyl N-(1-chloro-3-cyanopropan-2-yl)-4-methylbenzenecarboximidate is CO/C(=N\C(CCl)CC#N)c1ccc(C)cc1.
What is the InChIKey of methyl N-(1-chloro-3-cyanopropan-2-yl)-4-methylbenzenecarboximidate?
The InChIKey is DKXWOTBNUJJRIL-SSZFMOIBSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-10-3-5-11(6-4-10)13(17-2)16-12(9-14)7-8-15/h3-6,12H,7,9H2,1-2H3/b16-13-.
What are the key properties of methyl N-(1-chloro-3-cyanopropan-2-yl)-4-methylbenzenecarboximidate?
methyl N-(1-chloro-3-cyanopropan-2-yl)-4-methylbenzenecarboximidate has a molecular weight of 250.73 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-chloro-3-cyanopropan-2-yl)-4-methylbenzenecarboximidate is sourced from PubChem (CID 11687457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).