[4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate

C16H15N3O3 — CID 6872689

IUPAC[4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=N/NC(N)=O)cc2)cc1
InChIInChI=1S/C16H15N3O3/c1-11-2-6-13(7-3-11)15(20)22-14-8-4-12(5-9-14)10-18-19-16(17)21/h2-10H,1H3,(H3,17,19,21)/b18-10+
InChIKeyLYUNESUXTONJMB-VCHYOVAHSA-N
MW297.31 g/mol
LogP2.22
Rot. Bonds4

About [4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate

[4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (PubChem CID 6872689) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is [4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
PubChem CID6872689
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name[4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=N/NC(N)=O)cc2)cc1
InChIInChI=1S/C16H15N3O3/c1-11-2-6-13(7-3-11)15(20)22-14-8-4-12(5-9-14)10-18-19-16(17)21/h2-10H,1H3,(H3,17,19,21)/b18-10+
InChIKeyLYUNESUXTONJMB-VCHYOVAHSA-N
XLogP2.22
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate (CID 6872689) is [4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(/C=N/NC(N)=O)cc2)cc1.
What is the InChIKey of [4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
The InChIKey is LYUNESUXTONJMB-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-11-2-6-13(7-3-11)15(20)22-14-8-4-12(5-9-14)10-18-19-16(17)21/h2-10H,1H3,(H3,17,19,21)/b18-10+.
What are the key properties of [4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate?
[4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate has a molecular weight of 297.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(carbamoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 6872689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).