(2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one

C18H15N3O4 — CID 28863943

IUPAC(2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)Oc2ccc(N)cc21
InChIInChI=1S/C18H15N3O4/c1-2-9-20-15-11-13(19)5-8-16(15)25-17(18(20)22)10-12-3-6-14(7-4-12)21(23)24/h2-8,10-11H,1,9,19H2/b17-10+
InChIKeyTZLQCLWORHGHDO-LICLKQGHSA-N
MW337.34 g/mol
LogP3.13
Rot. Bonds4

About (2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one

(2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 28863943) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one
PubChem CID28863943
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name(2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)Oc2ccc(N)cc21
InChIInChI=1S/C18H15N3O4/c1-2-9-20-15-11-13(19)5-8-16(15)25-17(18(20)22)10-12-3-6-14(7-4-12)21(23)24/h2-8,10-11H,1,9,19H2/b17-10+
InChIKeyTZLQCLWORHGHDO-LICLKQGHSA-N
XLogP3.13
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 28863943) is (2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)Oc2ccc(N)cc21.
What is the InChIKey of (2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one?
The InChIKey is TZLQCLWORHGHDO-LICLKQGHSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-2-9-20-15-11-13(19)5-8-16(15)25-17(18(20)22)10-12-3-6-14(7-4-12)21(23)24/h2-8,10-11H,1,9,19H2/b17-10+.
What are the key properties of (2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one?
(2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 337.34 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 28863943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).