[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 4-methoxy-3-nitrobenzoate

C20H15N3O5 — CID 6257214

IUPAC[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O5/c1-27-18-8-7-16(13-17(18)23(25)26)20(24)28-22-19(14-5-3-2-4-6-14)15-9-11-21-12-10-15/h2-13H,1H3/b22-19-
InChIKeyDDYKKWFFONFHQC-QOCHGBHMSA-N
MW377.36 g/mol
LogP3.61
Rot. Bonds6

About [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 4-methoxy-3-nitrobenzoate

[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 4-methoxy-3-nitrobenzoate (PubChem CID 6257214) has the molecular formula C20H15N3O5 and a molecular weight of 377.36 g/mol. Its IUPAC name is [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 4-methoxy-3-nitrobenzoate
PubChem CID6257214
Molecular FormulaC20H15N3O5
Molecular Weight377.36 g/mol
Exact Mass377.10
IUPAC Name[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H15N3O5/c1-27-18-8-7-16(13-17(18)23(25)26)20(24)28-22-19(14-5-3-2-4-6-14)15-9-11-21-12-10-15/h2-13H,1H3/b22-19-
InChIKeyDDYKKWFFONFHQC-QOCHGBHMSA-N
XLogP3.61
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 4-methoxy-3-nitrobenzoate (CID 6257214) is [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)O/N=C(/c2ccccc2)c2ccncc2)cc1[N+](=O)[O-].
What is the InChIKey of [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 4-methoxy-3-nitrobenzoate?
The InChIKey is DDYKKWFFONFHQC-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H15N3O5/c1-27-18-8-7-16(13-17(18)23(25)26)20(24)28-22-19(14-5-3-2-4-6-14)15-9-11-21-12-10-15/h2-13H,1H3/b22-19-.
What are the key properties of [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 4-methoxy-3-nitrobenzoate?
[(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 4-methoxy-3-nitrobenzoate has a molecular weight of 377.36 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[phenyl(pyridin-4-yl)methylidene]amino] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 6257214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).