N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide

C14H14N2O4 — CID 4112713

IUPACN-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide
SMILESO=C(NN=C1CC2C=CCC12)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H14N2O4/c17-11-5-8(6-12(18)13(11)19)14(20)16-15-10-4-7-2-1-3-9(7)10/h1-2,5-7,9,17-19H,3-4H2,(H,16,20)
InChIKeyQYLUOFUAVXWMFU-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.49
Rot. Bonds2

About N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide

N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide (PubChem CID 4112713) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide
PubChem CID4112713
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC NameN-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide
SMILESO=C(NN=C1CC2C=CCC12)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H14N2O4/c17-11-5-8(6-12(18)13(11)19)14(20)16-15-10-4-7-2-1-3-9(7)10/h1-2,5-7,9,17-19H,3-4H2,(H,16,20)
InChIKeyQYLUOFUAVXWMFU-UHFFFAOYSA-N
XLogP1.49
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-methylbenzamide
CID 9175261
N-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]-3,4,5-triethoxybenzamide
CID 6168805
N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-5-propan-2-ylthiophene-3-carboxamide
CID 27473621
N-[(E)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-methoxybenzamide
CID 7115296
N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3,4-dimethoxybenzamide
CID 9232780
N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-nitrobenzamide
CID 9014969
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-2-fluorobenzamide
CID 4059323
N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2,5-dimethylfuran-3-carboxamide
CID 8518841
N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide
CID 40544225
N-[(E)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-methyl-4-nitrobenzamide
CID 40544223
N-[(E)-6-bicyclo[3.2.0]hept-2-enylideneamino]furan-2-carboxamide
CID 6001760
N-[(E)-[(5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]furan-2-carboxamide
CID 89404417

Frequently Asked Questions

What is the IUPAC name of N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide?
The IUPAC name of N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide (CID 4112713) is N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide is O=C(NN=C1CC2C=CCC12)c1cc(O)c(O)c(O)c1.
What is the InChIKey of N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide?
The InChIKey is QYLUOFUAVXWMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-11-5-8(6-12(18)13(11)19)14(20)16-15-10-4-7-2-1-3-9(7)10/h1-2,5-7,9,17-19H,3-4H2,(H,16,20).
What are the key properties of N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide?
N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide has a molecular weight of 274.28 g/mol, XLogP of 1.49, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bicyclo[3.2.0]hept-2-enylideneamino)-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 4112713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).