2-[(2E)-7-amino-2-[(4-nitrophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide

C17H15N5O5 — CID 28863906

IUPAC2-[(2E)-7-amino-2-[(4-nitrophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
SMILESNNC(=O)CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)Oc2cc(N)ccc21
InChIInChI=1S/C17H15N5O5/c18-11-3-6-13-14(8-11)27-15(17(24)21(13)9-16(23)20-19)7-10-1-4-12(5-2-10)22(25)26/h1-8H,9,18-19H2,(H,20,23)/b15-7+
InChIKeyDCPHDQLUWLGTOY-VIZOYTHASA-N
MW369.34 g/mol
LogP0.93
Rot. Bonds4

About 2-[(2E)-7-amino-2-[(4-nitrophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide

2-[(2E)-7-amino-2-[(4-nitrophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide (PubChem CID 28863906) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-[(2E)-7-amino-2-[(4-nitrophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide.

Molecular Properties

Compound Name2-[(2E)-7-amino-2-[(4-nitrophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
PubChem CID28863906
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC Name2-[(2E)-7-amino-2-[(4-nitrophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
SMILESNNC(=O)CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)Oc2cc(N)ccc21
InChIInChI=1S/C17H15N5O5/c18-11-3-6-13-14(8-11)27-15(17(24)21(13)9-16(23)20-19)7-10-1-4-12(5-2-10)22(25)26/h1-8H,9,18-19H2,(H,20,23)/b15-7+
InChIKeyDCPHDQLUWLGTOY-VIZOYTHASA-N
XLogP0.93
TPSA153.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-7-amino-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28863785
2-[(2E)-6-amino-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28864251
2-[(2E)-7-amino-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28863251
(2E)-6-amino-2-[(4-nitrophenyl)methylidene]-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 28863943
2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28863005
(2E)-7-amino-4-[2-(dimethylamino)ethyl]-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862727
(2E)-6-amino-2-benzylidene-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 28863050
(2E)-7-amino-4-(2-morpholin-4-ylethyl)-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862718
(2E)-6-amino-2-benzylidene-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 28863078
2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
CID 63578672
(2E)-6-amino-2-[(4-chlorophenyl)methylidene]-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 28863817
2-[(2E)-6-amino-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28864101

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-7-amino-2-[(4-nitrophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide?
The IUPAC name of 2-[(2E)-7-amino-2-[(4-nitrophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide (CID 28863906) is 2-[(2E)-7-amino-2-[(4-nitrophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide.
What is the SMILES notation for 2-[(2E)-7-amino-2-[(4-nitrophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide?
The canonical SMILES for 2-[(2E)-7-amino-2-[(4-nitrophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide is NNC(=O)CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)Oc2cc(N)ccc21.
What is the InChIKey of 2-[(2E)-7-amino-2-[(4-nitrophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide?
The InChIKey is DCPHDQLUWLGTOY-VIZOYTHASA-N. The full InChI is InChI=1S/C17H15N5O5/c18-11-3-6-13-14(8-11)27-15(17(24)21(13)9-16(23)20-19)7-10-1-4-12(5-2-10)22(25)26/h1-8H,9,18-19H2,(H,20,23)/b15-7+.
What are the key properties of 2-[(2E)-7-amino-2-[(4-nitrophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide?
2-[(2E)-7-amino-2-[(4-nitrophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide has a molecular weight of 369.34 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-7-amino-2-[(4-nitrophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide is sourced from PubChem (CID 28863906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).