[2-(4-nitrobenzoyl)phenyl] prop-2-enoate

C16H11NO5 — CID 151855103

IUPAC[2-(4-nitrobenzoyl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11NO5/c1-2-15(18)22-14-6-4-3-5-13(14)16(19)11-7-9-12(10-8-11)17(20)21/h2-10H,1H2
InChIKeySJNDNJZLSSHSOQ-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.92
Rot. Bonds5

About [2-(4-nitrobenzoyl)phenyl] prop-2-enoate

[2-(4-nitrobenzoyl)phenyl] prop-2-enoate (PubChem CID 151855103) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is [2-(4-nitrobenzoyl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(4-nitrobenzoyl)phenyl] prop-2-enoate
PubChem CID151855103
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name[2-(4-nitrobenzoyl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11NO5/c1-2-15(18)22-14-6-4-3-5-13(14)16(19)11-7-9-12(10-8-11)17(20)21/h2-10H,1H2
InChIKeySJNDNJZLSSHSOQ-UHFFFAOYSA-N
XLogP2.92
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.92
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-benzoyl-2-hydroxyphenyl) prop-2-enoate
CID 21134250
(2-nitrooxyphenyl) prop-2-enoate
CID 142166891
(2-benzoyl-5-hydroxyphenyl) prop-2-enoate
CID 139962678
(2-benzoyl-4-methylphenyl) prop-2-enoate
CID 89073800
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
phenyl 2-prop-2-enoyloxybenzoate
CID 10858474
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
[2-(2,4-dichlorobenzoyl)phenyl] prop-2-enoate
CID 140539986
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297
[2-nitro-4-(3-nitro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 102248279
propyl 2-(4-nitrobenzoyl)oxybenzoate
CID 2170906

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrobenzoyl)phenyl] prop-2-enoate?
The IUPAC name of [2-(4-nitrobenzoyl)phenyl] prop-2-enoate (CID 151855103) is [2-(4-nitrobenzoyl)phenyl] prop-2-enoate.
What is the SMILES notation for [2-(4-nitrobenzoyl)phenyl] prop-2-enoate?
The canonical SMILES for [2-(4-nitrobenzoyl)phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitrobenzoyl)phenyl] prop-2-enoate?
The InChIKey is SJNDNJZLSSHSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c1-2-15(18)22-14-6-4-3-5-13(14)16(19)11-7-9-12(10-8-11)17(20)21/h2-10H,1H2.
What are the key properties of [2-(4-nitrobenzoyl)phenyl] prop-2-enoate?
[2-(4-nitrobenzoyl)phenyl] prop-2-enoate has a molecular weight of 297.27 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrobenzoyl)phenyl] prop-2-enoate is sourced from PubChem (CID 151855103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).