N-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride

C13H17ClN2O2 — CID 54328671

IUPACN-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride
SMILESCON=C(C)c1ccccc1N(C(=O)Cl)C(C)C
InChIInChI=1S/C13H17ClN2O2/c1-9(2)16(13(14)17)12-8-6-5-7-11(12)10(3)15-18-4/h5-9H,1-4H3
InChIKeySWTPYKUALSQRCY-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.63
Rot. Bonds4

About N-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride

N-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride (PubChem CID 54328671) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is N-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride.

Molecular Properties

Compound NameN-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride
PubChem CID54328671
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC NameN-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride
SMILESCON=C(C)c1ccccc1N(C(=O)Cl)C(C)C
InChIInChI=1S/C13H17ClN2O2/c1-9(2)16(13(14)17)12-8-6-5-7-11(12)10(3)15-18-4/h5-9H,1-4H3
InChIKeySWTPYKUALSQRCY-UHFFFAOYSA-N
XLogP3.63
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride?
The IUPAC name of N-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride (CID 54328671) is N-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride.
What is the SMILES notation for N-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride?
The canonical SMILES for N-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride is CON=C(C)c1ccccc1N(C(=O)Cl)C(C)C.
What is the InChIKey of N-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride?
The InChIKey is SWTPYKUALSQRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-9(2)16(13(14)17)12-8-6-5-7-11(12)10(3)15-18-4/h5-9H,1-4H3.
What are the key properties of N-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride?
N-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride has a molecular weight of 268.74 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-methoxy-C-methylcarbonimidoyl)phenyl]-N-propan-2-ylcarbamoyl chloride is sourced from PubChem (CID 54328671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).