(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one

C17H15ClN2O3 — CID 28863817

IUPAC(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(CCO)C(=O)/C(=C\c1ccc(Cl)cc1)O2
InChIInChI=1S/C17H15ClN2O3/c18-12-3-1-11(2-4-12)9-16-17(22)20(7-8-21)14-10-13(19)5-6-15(14)23-16/h1-6,9-10,21H,7-8,19H2/b16-9+
InChIKeyKIYCCDOFXXVNQL-CXUHLZMHSA-N
MW330.77 g/mol
LogP2.68
Rot. Bonds3

About (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one

(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one (PubChem CID 28863817) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
PubChem CID28863817
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(CCO)C(=O)/C(=C\c1ccc(Cl)cc1)O2
InChIInChI=1S/C17H15ClN2O3/c18-12-3-1-11(2-4-12)9-16-17(22)20(7-8-21)14-10-13(19)5-6-15(14)23-16/h1-6,9-10,21H,7-8,19H2/b16-9+
InChIKeyKIYCCDOFXXVNQL-CXUHLZMHSA-N
XLogP2.68
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-6-amino-4-(2-hydroxyethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862800
(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 28863827
(2E)-6-amino-4-(3-hydroxypropyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862793
(2E)-6-amino-4-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863302
(2E)-6-amino-2-benzylidene-4-butyl-1,4-benzoxazin-3-one
CID 28863048
2-[(2E)-2-[(4-chlorophenyl)methylidene]-6-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28863751
(2E)-4-(3-aminopropyl)-6-chloro-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863395
(2E)-6-amino-2-benzylidene-4-[(3-chlorophenyl)methyl]-1,4-benzoxazin-3-one
CID 28863056
2-[(2E)-7-amino-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28863785
(2E)-6-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28863092
(2E)-4-(4-aminobutyl)-2-[(4-chlorophenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863772
(2E)-6-amino-4-(2-methylprop-2-enyl)-2-[(4-propan-2-ylphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28863470

Frequently Asked Questions

What is the IUPAC name of (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one (CID 28863817) is (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one is Nc1ccc2c(c1)N(CCO)C(=O)/C(=C\c1ccc(Cl)cc1)O2.
What is the InChIKey of (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
The InChIKey is KIYCCDOFXXVNQL-CXUHLZMHSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c18-12-3-1-11(2-4-12)9-16-17(22)20(7-8-21)14-10-13(19)5-6-15(14)23-16/h1-6,9-10,21H,7-8,19H2/b16-9+.
What are the key properties of (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one?
(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one has a molecular weight of 330.77 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28863817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).