benzyl N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]carbamate

C15H14N2O4 — CID 136986986

IUPACbenzyl N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]carbamate
SMILESO=C(N/N=C/c1ccc(O)c(O)c1)OCc1ccccc1
InChIInChI=1S/C15H14N2O4/c18-13-7-6-12(8-14(13)19)9-16-17-15(20)21-10-11-4-2-1-3-5-11/h1-9,18-19H,10H2,(H,17,20)/b16-9+
InChIKeyGPEKKPRYHGWHPP-CXUHLZMHSA-N
MW286.29 g/mol
LogP2.36
Rot. Bonds4

About benzyl N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]carbamate

benzyl N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]carbamate (PubChem CID 136986986) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is benzyl N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]carbamate
PubChem CID136986986
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Namebenzyl N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]carbamate
SMILESO=C(N/N=C/c1ccc(O)c(O)c1)OCc1ccccc1
InChIInChI=1S/C15H14N2O4/c18-13-7-6-12(8-14(13)19)9-16-17-15(20)21-10-11-4-2-1-3-5-11/h1-9,18-19H,10H2,(H,17,20)/b16-9+
InChIKeyGPEKKPRYHGWHPP-CXUHLZMHSA-N
XLogP2.36
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'',N'''-Bis[(E)-1-(3,4-dihydroxyphenyl)methylidene]carbonic dihydrazide
CID 135420153
Ethyl 2-(3-hydroxy-4-methoxybenzylidene)hydrazine-1-carboxylate
CID 6861615
ethyl N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]carbamate
CID 135478866
N'',N'''-bis(3-ethoxy-4-hydroxybenzylidene)carbonohydrazide
CID 135531616
ethyl (2Z)-2-(3-methoxy-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}benzylidene)hydrazinecarboxylate
CID 25237462
Benzyl-2-(4-hydroxybenzylidene)hydrazinecarboxylate
CID 135496292
4-Methoxybenzyl-2-(4-hydroxybenzylidene)hydrazinecarboxylate
CID 135510348
(N''1E,N''2E)-N''1,N''2-bis(3,4-dihydroxybenzylidene)oxalohydrazide
CID 135607310
5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3H-1,3,4-oxadiazol-2-one
CID 166633844
Ethyl-2-(4-hydroxybenzylidene)hydrazinecarboxylate
CID 135452431
Vanillin semicarbazone
CID 135421637
2-hydroxy-N'-[(E)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]acetohydrazide
CID 135435759

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]carbamate?
The IUPAC name of benzyl N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]carbamate (CID 136986986) is benzyl N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for benzyl N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]carbamate?
The canonical SMILES for benzyl N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]carbamate is O=C(N/N=C/c1ccc(O)c(O)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]carbamate?
The InChIKey is GPEKKPRYHGWHPP-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-13-7-6-12(8-14(13)19)9-16-17-15(20)21-10-11-4-2-1-3-5-11/h1-9,18-19H,10H2,(H,17,20)/b16-9+.
What are the key properties of benzyl N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]carbamate?
benzyl N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]carbamate has a molecular weight of 286.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 136986986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).