methyl 4-[(benzhydrylideneamino)-hydroxyamino]-5-cyanofuran-2-carboxylate

C20H15N3O4 — CID 87963732

IUPACmethyl 4-[(benzhydrylideneamino)-hydroxyamino]-5-cyanofuran-2-carboxylate
SMILESCOC(=O)c1cc(N(O)N=C(c2ccccc2)c2ccccc2)c(C#N)o1
InChIInChI=1S/C20H15N3O4/c1-26-20(24)17-12-16(18(13-21)27-17)23(25)22-19(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12,25H,1H3
InChIKeyMNYSKVIBAVKNCJ-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.59
Rot. Bonds5

About methyl 4-[(benzhydrylideneamino)-hydroxyamino]-5-cyanofuran-2-carboxylate

methyl 4-[(benzhydrylideneamino)-hydroxyamino]-5-cyanofuran-2-carboxylate (PubChem CID 87963732) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is methyl 4-[(benzhydrylideneamino)-hydroxyamino]-5-cyanofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(benzhydrylideneamino)-hydroxyamino]-5-cyanofuran-2-carboxylate
PubChem CID87963732
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Namemethyl 4-[(benzhydrylideneamino)-hydroxyamino]-5-cyanofuran-2-carboxylate
SMILESCOC(=O)c1cc(N(O)N=C(c2ccccc2)c2ccccc2)c(C#N)o1
InChIInChI=1S/C20H15N3O4/c1-26-20(24)17-12-16(18(13-21)27-17)23(25)22-19(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12,25H,1H3
InChIKeyMNYSKVIBAVKNCJ-UHFFFAOYSA-N
XLogP3.59
TPSA99.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 methyl 4-[(benzhydrylideneamino)-hydroxyamino]-5-cyanofuran-2-carboxylate?
The IUPAC name of methyl 4-[(benzhydrylideneamino)-hydroxyamino]-5-cyanofuran-2-carboxylate (CID 87963732) is methyl 4-[(benzhydrylideneamino)-hydroxyamino]-5-cyanofuran-2-carboxylate.
What is the SMILES notation for methyl 4-[(benzhydrylideneamino)-hydroxyamino]-5-cyanofuran-2-carboxylate?
The canonical SMILES for methyl 4-[(benzhydrylideneamino)-hydroxyamino]-5-cyanofuran-2-carboxylate is COC(=O)c1cc(N(O)N=C(c2ccccc2)c2ccccc2)c(C#N)o1.
What is the InChIKey of methyl 4-[(benzhydrylideneamino)-hydroxyamino]-5-cyanofuran-2-carboxylate?
The InChIKey is MNYSKVIBAVKNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-26-20(24)17-12-16(18(13-21)27-17)23(25)22-19(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-12,25H,1H3.
What are the key properties of methyl 4-[(benzhydrylideneamino)-hydroxyamino]-5-cyanofuran-2-carboxylate?
methyl 4-[(benzhydrylideneamino)-hydroxyamino]-5-cyanofuran-2-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(benzhydrylideneamino)-hydroxyamino]-5-cyanofuran-2-carboxylate is sourced from PubChem (CID 87963732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).