ethyl 4-chloro-N-propan-2-ylbenzenecarboximidate

C12H16ClNO — CID 10727914

IUPACethyl 4-chloro-N-propan-2-ylbenzenecarboximidate
SMILESCCO/C(=N\C(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO/c1-4-15-12(14-9(2)3)10-5-7-11(13)8-6-10/h5-9H,4H2,1-3H3/b14-12-
InChIKeyXPHBERUNAWMFHX-OWBHPGMISA-N
MW225.72 g/mol
LogP3.53
Rot. Bonds3

About ethyl 4-chloro-N-propan-2-ylbenzenecarboximidate

ethyl 4-chloro-N-propan-2-ylbenzenecarboximidate (PubChem CID 10727914) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is ethyl 4-chloro-N-propan-2-ylbenzenecarboximidate.

Molecular Properties

Compound Nameethyl 4-chloro-N-propan-2-ylbenzenecarboximidate
PubChem CID10727914
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Nameethyl 4-chloro-N-propan-2-ylbenzenecarboximidate
SMILESCCO/C(=N\C(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO/c1-4-15-12(14-9(2)3)10-5-7-11(13)8-6-10/h5-9H,4H2,1-3H3/b14-12-
InChIKeyXPHBERUNAWMFHX-OWBHPGMISA-N
XLogP3.53
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 4-chloro-N-propan-2-ylbenzenecarboximidate?
The IUPAC name of ethyl 4-chloro-N-propan-2-ylbenzenecarboximidate (CID 10727914) is ethyl 4-chloro-N-propan-2-ylbenzenecarboximidate.
What is the SMILES notation for ethyl 4-chloro-N-propan-2-ylbenzenecarboximidate?
The canonical SMILES for ethyl 4-chloro-N-propan-2-ylbenzenecarboximidate is CCO/C(=N\C(C)C)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-chloro-N-propan-2-ylbenzenecarboximidate?
The InChIKey is XPHBERUNAWMFHX-OWBHPGMISA-N. The full InChI is InChI=1S/C12H16ClNO/c1-4-15-12(14-9(2)3)10-5-7-11(13)8-6-10/h5-9H,4H2,1-3H3/b14-12-.
What are the key properties of ethyl 4-chloro-N-propan-2-ylbenzenecarboximidate?
ethyl 4-chloro-N-propan-2-ylbenzenecarboximidate has a molecular weight of 225.72 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-N-propan-2-ylbenzenecarboximidate is sourced from PubChem (CID 10727914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).