[[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate

C12H9ClN2O3 — CID 2276422

IUPAC[[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate
SMILESNC(=NOC(=O)c1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN2O3/c13-9-5-3-8(4-6-9)11(14)15-18-12(16)10-2-1-7-17-10/h1-7H,(H2,14,15)
InChIKeyPZCZXNVCKGFOSL-UHFFFAOYSA-N
MW264.67 g/mol
LogP2.41
Rot. Bonds3

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

[[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate (PubChem CID 2276422) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is [[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate.

Molecular Properties

Compound Name[[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate
PubChem CID2276422
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name[[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate
SMILESNC(=NOC(=O)c1ccco1)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN2O3/c13-9-5-3-8(4-6-9)11(14)15-18-12(16)10-2-1-7-17-10/h1-7H,(H2,14,15)
InChIKeyPZCZXNVCKGFOSL-UHFFFAOYSA-N
XLogP2.41
TPSA77.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 52.41
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] furan-2-carboxylate?
The IUPAC name of [[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate (CID 2276422) is [[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate.
What is the SMILES notation for [[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate?
The canonical SMILES for [[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate is NC(=NOC(=O)c1ccco1)c1ccc(Cl)cc1.
What is the InChIKey of [[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate?
The InChIKey is PZCZXNVCKGFOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c13-9-5-3-8(4-6-9)11(14)15-18-12(16)10-2-1-7-17-10/h1-7H,(H2,14,15).
What are the key properties of [[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate?
[[amino-(4-chlorophenyl)methylidene]amino] furan-2-carboxylate has a molecular weight of 264.67 g/mol, XLogP of 2.41, 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] furan-2-carboxylate is sourced from PubChem (CID 2276422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).