CID 53243291

C17H14NO5 — CID 53243291

IUPAC—
SMILESCCOC(=O)/C(=C/[C]1[CH][CH][CH][CH]1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14NO5/c1-2-23-17(20)15(11-12-5-3-4-6-12)16(19)13-7-9-14(10-8-13)18(21)22/h3-11H,2H2,1H3/b15-11+
InChIKeyBOZSTRGIKMEIAI-RVDMUPIBSA-N
MW312.30 g/mol
LogP2.67
Rot. Bonds6

About CID 53243291

CID 53243291 (PubChem CID 53243291) has the molecular formula C17H14NO5 and a molecular weight of 312.30 g/mol.

Molecular Properties

Compound NameCID 53243291
PubChem CID53243291
Molecular FormulaC17H14NO5
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name—
SMILESCCOC(=O)/C(=C/[C]1[CH][CH][CH][CH]1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14NO5/c1-2-23-17(20)15(11-12-5-3-4-6-12)16(19)13-7-9-14(10-8-13)18(21)22/h3-11H,2H2,1H3/b15-11+
InChIKeyBOZSTRGIKMEIAI-RVDMUPIBSA-N
XLogP2.67
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
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ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
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ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
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ethyl (Z)-2-(4-nitrophenyl)hept-2-enoate
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diethyl 2-[(2-bromo-4-nitrophenyl)methylidene]propanedioate
CID 151101230
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
[ethoxy-(4-nitrophenyl)methylidene]azanium
CID 140653146
ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
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prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate
CID 15093892

Frequently Asked Questions

What is the IUPAC name of CID 53243291?
The IUPAC name of CID 53243291 (CID 53243291) is not available.
What is the SMILES notation for CID 53243291?
The canonical SMILES for CID 53243291 is CCOC(=O)/C(=C/[C]1[CH][CH][CH][CH]1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of CID 53243291?
The InChIKey is BOZSTRGIKMEIAI-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H14NO5/c1-2-23-17(20)15(11-12-5-3-4-6-12)16(19)13-7-9-14(10-8-13)18(21)22/h3-11H,2H2,1H3/b15-11+.
What are the key properties of CID 53243291?
CID 53243291 has a molecular weight of 312.30 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53243291 is sourced from PubChem (CID 53243291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).