[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate

C15H14N4O2 — CID 45146424

IUPAC[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate
SMILESNC(N)=N/N=C/c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14N4O2/c16-15(17)19-18-10-11-6-8-13(9-7-11)21-14(20)12-4-2-1-3-5-12/h1-10H,(H4,16,17,19)/b18-10+
InChIKeyIAQNKPVTPWBNRH-VCHYOVAHSA-N
MW282.30 g/mol
LogP1.51
Rot. Bonds4

About [4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate

[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate (PubChem CID 45146424) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is [4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate
PubChem CID45146424
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate
SMILESNC(N)=N/N=C/c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C15H14N4O2/c16-15(17)19-18-10-11-6-8-13(9-7-11)21-14(20)12-4-2-1-3-5-12/h1-10H,(H4,16,17,19)/b18-10+
InChIKeyIAQNKPVTPWBNRH-VCHYOVAHSA-N
XLogP1.51
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(hydroxyiminomethyl)phenyl] benzoate
CID 880956
4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]benzoic acid
CID 5356929
2-[(E)-benzylideneamino]guanidine;hydrobromide
CID 75485430
[4-[(Z)-[[3-[(2Z)-2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-3-oxopropanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6088439
[4-[(4-chlorophenyl)iminomethyl]phenyl] benzoate
CID 691027
[4-[(Z)-[(3-aminobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 110512271
2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]acetamide
CID 76873988
2-[(E)-(4-phenylphenyl)methylideneamino]guanidine;hydrochloride
CID 87880611
2-[4-[(diaminomethylidenehydrazinylidene)methyl]phenoxy]propanoic acid
CID 168591032
[4-[[[6-[2-[(4-benzoyloxyphenyl)methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 4631127
1-[4-[(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-phenylurea
CID 148941526
1-[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl]-3-phenylurea
CID 89220059

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate?
The IUPAC name of [4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate (CID 45146424) is [4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate.
What is the SMILES notation for [4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate?
The canonical SMILES for [4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate is NC(N)=N/N=C/c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate?
The InChIKey is IAQNKPVTPWBNRH-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H14N4O2/c16-15(17)19-18-10-11-6-8-13(9-7-11)21-14(20)12-4-2-1-3-5-12/h1-10H,(H4,16,17,19)/b18-10+.
What are the key properties of [4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate?
[4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate has a molecular weight of 282.30 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] benzoate is sourced from PubChem (CID 45146424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).