(4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium

C19H15ClN3O2+ — CID 142893426

IUPAC(4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium
SMILESO=C1COc2ccc(-c3ccnc([NH2+]c4ccc(Cl)cc4)c3)cc2N1
InChIInChI=1S/C19H14ClN3O2/c20-14-2-4-15(5-3-14)22-18-10-13(7-8-21-18)12-1-6-17-16(9-12)23-19(24)11-25-17/h1-10H,11H2,(H,21,22)(H,23,24)/p+1
InChIKeyWLMKVCBREMXVKM-UHFFFAOYSA-O
MW352.80 g/mol
LogP3.26
Rot. Bonds3

About (4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium

(4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium (PubChem CID 142893426) has the molecular formula C19H15ClN3O2+ and a molecular weight of 352.80 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium
PubChem CID142893426
Molecular FormulaC19H15ClN3O2+
Molecular Weight352.80 g/mol
Exact Mass352.08
IUPAC Name(4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium
SMILESO=C1COc2ccc(-c3ccnc([NH2+]c4ccc(Cl)cc4)c3)cc2N1
InChIInChI=1S/C19H14ClN3O2/c20-14-2-4-15(5-3-14)22-18-10-13(7-8-21-18)12-1-6-17-16(9-12)23-19(24)11-25-17/h1-10H,11H2,(H,21,22)(H,23,24)/p+1
InChIKeyWLMKVCBREMXVKM-UHFFFAOYSA-O
XLogP3.26
TPSA67.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium?
The IUPAC name of (4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium (CID 142893426) is (4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium.
What is the SMILES notation for (4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium?
The canonical SMILES for (4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium is O=C1COc2ccc(-c3ccnc([NH2+]c4ccc(Cl)cc4)c3)cc2N1.
What is the InChIKey of (4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium?
The InChIKey is WLMKVCBREMXVKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H14ClN3O2/c20-14-2-4-15(5-3-14)22-18-10-13(7-8-21-18)12-1-6-17-16(9-12)23-19(24)11-25-17/h1-10H,11H2,(H,21,22)(H,23,24)/p+1.
What are the key properties of (4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium?
(4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium has a molecular weight of 352.80 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-pyridinyl]azanium is sourced from PubChem (CID 142893426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).