[[amino-(4-chlorophenyl)methylidene]amino] 2-methylfuran-3-carboxylate

C13H11ClN2O3 — CID 2920017

IUPAC[[amino-(4-chlorophenyl)methylidene]amino] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)ON=C(N)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O3/c1-8-11(6-7-18-8)13(17)19-16-12(15)9-2-4-10(14)5-3-9/h2-7H,1H3,(H2,15,16)
InChIKeyWDBPCBPBXBUZBT-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.72
Rot. Bonds3

About [[amino-(4-chlorophenyl)methylidene]amino] 2-methylfuran-3-carboxylate

[[amino-(4-chlorophenyl)methylidene]amino] 2-methylfuran-3-carboxylate (PubChem CID 2920017) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is [[amino-(4-chlorophenyl)methylidene]amino] 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name[[amino-(4-chlorophenyl)methylidene]amino] 2-methylfuran-3-carboxylate
PubChem CID2920017
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name[[amino-(4-chlorophenyl)methylidene]amino] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)ON=C(N)c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClN2O3/c1-8-11(6-7-18-8)13(17)19-16-12(15)9-2-4-10(14)5-3-9/h2-7H,1H3,(H2,15,16)
InChIKeyWDBPCBPBXBUZBT-UHFFFAOYSA-N
XLogP2.72
TPSA77.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.72
H-Bond Donors ≤ 51
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': 'oxime_2', '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 [[amino-(4-chlorophenyl)methylidene]amino] 2-methylfuran-3-carboxylate?
The IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] 2-methylfuran-3-carboxylate (CID 2920017) is [[amino-(4-chlorophenyl)methylidene]amino] 2-methylfuran-3-carboxylate.
What is the SMILES notation for [[amino-(4-chlorophenyl)methylidene]amino] 2-methylfuran-3-carboxylate?
The canonical SMILES for [[amino-(4-chlorophenyl)methylidene]amino] 2-methylfuran-3-carboxylate is Cc1occc1C(=O)ON=C(N)c1ccc(Cl)cc1.
What is the InChIKey of [[amino-(4-chlorophenyl)methylidene]amino] 2-methylfuran-3-carboxylate?
The InChIKey is WDBPCBPBXBUZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-8-11(6-7-18-8)13(17)19-16-12(15)9-2-4-10(14)5-3-9/h2-7H,1H3,(H2,15,16).
What are the key properties of [[amino-(4-chlorophenyl)methylidene]amino] 2-methylfuran-3-carboxylate?
[[amino-(4-chlorophenyl)methylidene]amino] 2-methylfuran-3-carboxylate has a molecular weight of 278.70 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-chlorophenyl)methylidene]amino] 2-methylfuran-3-carboxylate is sourced from PubChem (CID 2920017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).