ethyl 5-hydroxy-7-nitro-2-oxo-3-propan-2-ylidene-1-benzoxepine-4-carboxylate

C16H15NO7 — CID 54689125

IUPACethyl 5-hydroxy-7-nitro-2-oxo-3-propan-2-ylidene-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=C(O)c2cc([N+](=O)[O-])ccc2OC(=O)C1=C(C)C
InChIInChI=1S/C16H15NO7/c1-4-23-15(19)13-12(8(2)3)16(20)24-11-6-5-9(17(21)22)7-10(11)14(13)18/h5-7,18H,4H2,1-3H3
InChIKeyDQDMFEYAGFSXEE-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.68
Rot. Bonds3

About ethyl 5-hydroxy-7-nitro-2-oxo-3-propan-2-ylidene-1-benzoxepine-4-carboxylate

ethyl 5-hydroxy-7-nitro-2-oxo-3-propan-2-ylidene-1-benzoxepine-4-carboxylate (PubChem CID 54689125) has the molecular formula C16H15NO7 and a molecular weight of 333.30 g/mol. Its IUPAC name is ethyl 5-hydroxy-7-nitro-2-oxo-3-propan-2-ylidene-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-7-nitro-2-oxo-3-propan-2-ylidene-1-benzoxepine-4-carboxylate
PubChem CID54689125
Molecular FormulaC16H15NO7
Molecular Weight333.30 g/mol
Exact Mass333.08
IUPAC Nameethyl 5-hydroxy-7-nitro-2-oxo-3-propan-2-ylidene-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=C(O)c2cc([N+](=O)[O-])ccc2OC(=O)C1=C(C)C
InChIInChI=1S/C16H15NO7/c1-4-23-15(19)13-12(8(2)3)16(20)24-11-6-5-9(17(21)22)7-10(11)14(13)18/h5-7,18H,4H2,1-3H3
InChIKeyDQDMFEYAGFSXEE-UHFFFAOYSA-N
XLogP2.68
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-7-nitro-2-oxo-3-propan-2-ylidene-1-benzoxepine-4-carboxylate?
The IUPAC name of ethyl 5-hydroxy-7-nitro-2-oxo-3-propan-2-ylidene-1-benzoxepine-4-carboxylate (CID 54689125) is ethyl 5-hydroxy-7-nitro-2-oxo-3-propan-2-ylidene-1-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-7-nitro-2-oxo-3-propan-2-ylidene-1-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-7-nitro-2-oxo-3-propan-2-ylidene-1-benzoxepine-4-carboxylate is CCOC(=O)C1=C(O)c2cc([N+](=O)[O-])ccc2OC(=O)C1=C(C)C.
What is the InChIKey of ethyl 5-hydroxy-7-nitro-2-oxo-3-propan-2-ylidene-1-benzoxepine-4-carboxylate?
The InChIKey is DQDMFEYAGFSXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO7/c1-4-23-15(19)13-12(8(2)3)16(20)24-11-6-5-9(17(21)22)7-10(11)14(13)18/h5-7,18H,4H2,1-3H3.
What are the key properties of ethyl 5-hydroxy-7-nitro-2-oxo-3-propan-2-ylidene-1-benzoxepine-4-carboxylate?
ethyl 5-hydroxy-7-nitro-2-oxo-3-propan-2-ylidene-1-benzoxepine-4-carboxylate has a molecular weight of 333.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-7-nitro-2-oxo-3-propan-2-ylidene-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 54689125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).