N-[(E)-benzylideneamino]-N-(2,3,4,5,6-pentadeuteriophenyl)carbamoyl chloride

C14H11ClN2O — CID 10422887

IUPACN-[(E)-benzylideneamino]-N-(2,3,4,5,6-pentadeuteriophenyl)carbamoyl chloride
SMILES[2H]c1c([2H])c([2H])c(N(/N=C/c2ccccc2)C(=O)Cl)c([2H])c1[2H]
InChIInChI=1S/C14H11ClN2O/c15-14(18)17(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-11H/b16-11+/i2D,5D,6D,9D,10D
InChIKeyKCNJJUNLSVGLQZ-VGPDXIGXSA-N
MW263.74 g/mol
LogP3.89
Rot. Bonds3

About N-[(E)-benzylideneamino]-N-(2,3,4,5,6-pentadeuteriophenyl)carbamoyl chloride

N-[(E)-benzylideneamino]-N-(2,3,4,5,6-pentadeuteriophenyl)carbamoyl chloride (PubChem CID 10422887) has the molecular formula C14H11ClN2O and a molecular weight of 263.74 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(2,3,4,5,6-pentadeuteriophenyl)carbamoyl chloride.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-N-(2,3,4,5,6-pentadeuteriophenyl)carbamoyl chloride
PubChem CID10422887
Molecular FormulaC14H11ClN2O
Molecular Weight263.74 g/mol
Exact Mass263.09
IUPAC NameN-[(E)-benzylideneamino]-N-(2,3,4,5,6-pentadeuteriophenyl)carbamoyl chloride
SMILES[2H]c1c([2H])c([2H])c(N(/N=C/c2ccccc2)C(=O)Cl)c([2H])c1[2H]
InChIInChI=1S/C14H11ClN2O/c15-14(18)17(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-11H/b16-11+/i2D,5D,6D,9D,10D
InChIKeyKCNJJUNLSVGLQZ-VGPDXIGXSA-N
XLogP3.89
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.74
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(E)-benzylideneamino]-N-(2,3,4,5,6-pentadeuteriophenyl)carbamoyl chloride?
The IUPAC name of N-[(E)-benzylideneamino]-N-(2,3,4,5,6-pentadeuteriophenyl)carbamoyl chloride (CID 10422887) is N-[(E)-benzylideneamino]-N-(2,3,4,5,6-pentadeuteriophenyl)carbamoyl chloride.
What is the SMILES notation for N-[(E)-benzylideneamino]-N-(2,3,4,5,6-pentadeuteriophenyl)carbamoyl chloride?
The canonical SMILES for N-[(E)-benzylideneamino]-N-(2,3,4,5,6-pentadeuteriophenyl)carbamoyl chloride is [2H]c1c([2H])c([2H])c(N(/N=C/c2ccccc2)C(=O)Cl)c([2H])c1[2H].
What is the InChIKey of N-[(E)-benzylideneamino]-N-(2,3,4,5,6-pentadeuteriophenyl)carbamoyl chloride?
The InChIKey is KCNJJUNLSVGLQZ-VGPDXIGXSA-N. The full InChI is InChI=1S/C14H11ClN2O/c15-14(18)17(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-11H/b16-11+/i2D,5D,6D,9D,10D.
What are the key properties of N-[(E)-benzylideneamino]-N-(2,3,4,5,6-pentadeuteriophenyl)carbamoyl chloride?
N-[(E)-benzylideneamino]-N-(2,3,4,5,6-pentadeuteriophenyl)carbamoyl chloride has a molecular weight of 263.74 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-N-(2,3,4,5,6-pentadeuteriophenyl)carbamoyl chloride is sourced from PubChem (CID 10422887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).