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

C15H13Br2NO3 — CID 131882350

IUPAC3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
SMILESBr.Br.O=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H11NO3.2BrH/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19;;/h1-11H;2*1H
InChIKeyLRSZHYQBUYECHL-UHFFFAOYSA-N
MW415.08 g/mol
LogP4.65
Rot. Bonds4

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

3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide (PubChem CID 131882350) has the molecular formula C15H13Br2NO3 and a molecular weight of 415.08 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide.

Molecular Properties

Compound Name3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
PubChem CID131882350
Molecular FormulaC15H13Br2NO3
Molecular Weight415.08 g/mol
Exact Mass412.93
IUPAC Name3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
SMILESBr.Br.O=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C15H11NO3.2BrH/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19;;/h1-11H;2*1H
InChIKeyLRSZHYQBUYECHL-UHFFFAOYSA-N
XLogP4.65
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.08
LogP ≤ 54.65
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

(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5097117
(Z)-1-(4-tert-butylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 92959069
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
(E)-1-(3,4-difluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7514637
3-(3-nitrophenyl)-1-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 2776718
(E)-1-[4-(4-methoxyphenyl)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 139061935
(E)-1-(4-ethylsulfanylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19824731
(E)-1-[3-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 8827447
1-(2-aminophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 72956833
3-(3-nitrophenyl)prop-2-enamide
CID 692292
(1E,4Z)-2-methyl-5-(3-nitrophenyl)-1-phenylpenta-1,4-dien-3-one
CID 92900023

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide?
The IUPAC name of 3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide (CID 131882350) is 3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide.
What is the SMILES notation for 3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide?
The canonical SMILES for 3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide is Br.Br.O=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide?
The InChIKey is LRSZHYQBUYECHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3.2BrH/c17-15(13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)16(18)19;;/h1-11H;2*1H.
What are the key properties of 3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide?
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide has a molecular weight of 415.08 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide is sourced from PubChem (CID 131882350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).