2-(3-nitrophenyl)-1-phenylprop-2-en-1-one

C15H11NO3 — CID 134965880

IUPAC2-(3-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESC=C(C(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO3/c1-11(15(17)12-6-3-2-4-7-12)13-8-5-9-14(10-13)16(18)19/h2-10H,1H2
InChIKeyHEPMSVQBABJPNX-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.49
Rot. Bonds4

About 2-(3-nitrophenyl)-1-phenylprop-2-en-1-one

2-(3-nitrophenyl)-1-phenylprop-2-en-1-one (PubChem CID 134965880) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name2-(3-nitrophenyl)-1-phenylprop-2-en-1-one
PubChem CID134965880
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name2-(3-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESC=C(C(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11NO3/c1-11(15(17)12-6-3-2-4-7-12)13-8-5-9-14(10-13)16(18)19/h2-10H,1H2
InChIKeyHEPMSVQBABJPNX-UHFFFAOYSA-N
XLogP3.49
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

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3-nitrobenzoyl iodide
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cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
S-phenyl 3-nitrobenzenecarbothioate
CID 11219131
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
1,3-dinitrobenzene;methyl benzoate
CID 174443884
4-(3-nitrobenzoyl)benzoic acid
CID 803392

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of 2-(3-nitrophenyl)-1-phenylprop-2-en-1-one (CID 134965880) is 2-(3-nitrophenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 2-(3-nitrophenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 2-(3-nitrophenyl)-1-phenylprop-2-en-1-one is C=C(C(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)-1-phenylprop-2-en-1-one?
The InChIKey is HEPMSVQBABJPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c1-11(15(17)12-6-3-2-4-7-12)13-8-5-9-14(10-13)16(18)19/h2-10H,1H2.
What are the key properties of 2-(3-nitrophenyl)-1-phenylprop-2-en-1-one?
2-(3-nitrophenyl)-1-phenylprop-2-en-1-one has a molecular weight of 253.26 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 134965880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).