ethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate

C13H13NO5 — CID 70051068

IUPACethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate
SMILESCCOC(=O)/C=C1\COc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C13H13NO5/c1-2-18-13(15)6-9-5-10-7-11(14(16)17)3-4-12(10)19-8-9/h3-4,6-7H,2,5,8H2,1H3/b9-6-
InChIKeyUYDLZGTWLKTJGU-TWGQIWQCSA-N
MW263.25 g/mol
LogP2.02
Rot. Bonds3

About ethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate

ethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate (PubChem CID 70051068) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is ethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate
PubChem CID70051068
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Nameethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate
SMILESCCOC(=O)/C=C1\COc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C13H13NO5/c1-2-18-13(15)6-9-5-10-7-11(14(16)17)3-4-12(10)19-8-9/h3-4,6-7H,2,5,8H2,1H3/b9-6-
InChIKeyUYDLZGTWLKTJGU-TWGQIWQCSA-N
XLogP2.02
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate (CID 70051068) is ethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate is CCOC(=O)/C=C1\COc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of ethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate?
The InChIKey is UYDLZGTWLKTJGU-TWGQIWQCSA-N. The full InChI is InChI=1S/C13H13NO5/c1-2-18-13(15)6-9-5-10-7-11(14(16)17)3-4-12(10)19-8-9/h3-4,6-7H,2,5,8H2,1H3/b9-6-.
What are the key properties of ethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate?
ethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate has a molecular weight of 263.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(6-nitro-4H-chromen-3-ylidene)acetate is sourced from PubChem (CID 70051068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).