N-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-1-cyanoformamide

C12H13ClN2O2 — CID 115171933

IUPACN-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-1-cyanoformamide
SMILESCOc1c(C)c(C)c(Cl)c(C)c1NC(=O)C#N
InChIInChI=1S/C12H13ClN2O2/c1-6-7(2)12(17-4)11(8(3)10(6)13)15-9(16)5-14/h1-4H3,(H,15,16)
InChIKeyDLHPZAKTBAARFD-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.74
Rot. Bonds2

About N-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-1-cyanoformamide

N-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-1-cyanoformamide (PubChem CID 115171933) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is N-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-1-cyanoformamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-1-cyanoformamide
PubChem CID115171933
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC NameN-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-1-cyanoformamide
SMILESCOc1c(C)c(C)c(Cl)c(C)c1NC(=O)C#N
InChIInChI=1S/C12H13ClN2O2/c1-6-7(2)12(17-4)11(8(3)10(6)13)15-9(16)5-14/h1-4H3,(H,15,16)
InChIKeyDLHPZAKTBAARFD-UHFFFAOYSA-N
XLogP2.74
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-1-cyanoformamide?
The IUPAC name of N-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-1-cyanoformamide (CID 115171933) is N-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-1-cyanoformamide.
What is the SMILES notation for N-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-1-cyanoformamide?
The canonical SMILES for N-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-1-cyanoformamide is COc1c(C)c(C)c(Cl)c(C)c1NC(=O)C#N.
What is the InChIKey of N-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-1-cyanoformamide?
The InChIKey is DLHPZAKTBAARFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-6-7(2)12(17-4)11(8(3)10(6)13)15-9(16)5-14/h1-4H3,(H,15,16).
What are the key properties of N-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-1-cyanoformamide?
N-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-1-cyanoformamide has a molecular weight of 252.70 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-1-cyanoformamide is sourced from PubChem (CID 115171933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).