N-(3-chlorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethanimidamide

C10H15ClN2 — CID 89194034

IUPACN-(3-chlorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethanimidamide
SMILESC/N=C(\C)N(C)C1=CC(Cl)=CCC1
InChIInChI=1S/C10H15ClN2/c1-8(12-2)13(3)10-6-4-5-9(11)7-10/h5,7H,4,6H2,1-3H3/b12-8+
InChIKeyYFGIERAUHRSHAN-XYOKQWHBSA-N
MW198.70 g/mol
LogP2.77
Rot. Bonds1

About N-(3-chlorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethanimidamide

N-(3-chlorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethanimidamide (PubChem CID 89194034) has the molecular formula C10H15ClN2 and a molecular weight of 198.70 g/mol. Its IUPAC name is N-(3-chlorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethanimidamide.

Molecular Properties

Compound NameN-(3-chlorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethanimidamide
PubChem CID89194034
Molecular FormulaC10H15ClN2
Molecular Weight198.70 g/mol
Exact Mass198.09
IUPAC NameN-(3-chlorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethanimidamide
SMILESC/N=C(\C)N(C)C1=CC(Cl)=CCC1
InChIInChI=1S/C10H15ClN2/c1-8(12-2)13(3)10-6-4-5-9(11)7-10/h5,7H,4,6H2,1-3H3/b12-8+
InChIKeyYFGIERAUHRSHAN-XYOKQWHBSA-N
XLogP2.77
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.70
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-(3-chlorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethanimidamide?
The IUPAC name of N-(3-chlorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethanimidamide (CID 89194034) is N-(3-chlorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethanimidamide.
What is the SMILES notation for N-(3-chlorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethanimidamide?
The canonical SMILES for N-(3-chlorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethanimidamide is C/N=C(\C)N(C)C1=CC(Cl)=CCC1.
What is the InChIKey of N-(3-chlorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethanimidamide?
The InChIKey is YFGIERAUHRSHAN-XYOKQWHBSA-N. The full InChI is InChI=1S/C10H15ClN2/c1-8(12-2)13(3)10-6-4-5-9(11)7-10/h5,7H,4,6H2,1-3H3/b12-8+.
What are the key properties of N-(3-chlorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethanimidamide?
N-(3-chlorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethanimidamide has a molecular weight of 198.70 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorocyclohexa-1,3-dien-1-yl)-N,N'-dimethylethanimidamide is sourced from PubChem (CID 89194034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).