3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde

C16H15NO2 — CID 73433317

IUPAC3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde
SMILESCC(=NOCc1ccccc1)c1cccc(C=O)c1
InChIInChI=1S/C16H15NO2/c1-13(16-9-5-8-15(10-16)11-18)17-19-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3
InChIKeyYMQOISQVRDACMR-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.44
Rot. Bonds5

About 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde

3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde (PubChem CID 73433317) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde.

Molecular Properties

Compound Name3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde
PubChem CID73433317
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde
SMILESCC(=NOCc1ccccc1)c1cccc(C=O)c1
InChIInChI=1S/C16H15NO2/c1-13(16-9-5-8-15(10-16)11-18)17-19-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3
InChIKeyYMQOISQVRDACMR-UHFFFAOYSA-N
XLogP3.44
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde?
The IUPAC name of 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde (CID 73433317) is 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde.
What is the SMILES notation for 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde?
The canonical SMILES for 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde is CC(=NOCc1ccccc1)c1cccc(C=O)c1.
What is the InChIKey of 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde?
The InChIKey is YMQOISQVRDACMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-13(16-9-5-8-15(10-16)11-18)17-19-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3.
What are the key properties of 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde?
3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde has a molecular weight of 253.30 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzaldehyde is sourced from PubChem (CID 73433317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).