(2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone

C13H8BrN3O5 — CID 4710857

IUPAC(2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone
SMILESNc1ccc(Br)cc1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrN3O5/c14-8-1-2-12(15)11(5-8)13(18)7-3-9(16(19)20)6-10(4-7)17(21)22/h1-6H,15H2
InChIKeyLNOGSVIOLSIWNG-UHFFFAOYSA-N
MW366.13 g/mol
LogP3.08
Rot. Bonds4

About (2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone

(2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone (PubChem CID 4710857) has the molecular formula C13H8BrN3O5 and a molecular weight of 366.13 g/mol. Its IUPAC name is (2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone.

Molecular Properties

Compound Name(2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone
PubChem CID4710857
Molecular FormulaC13H8BrN3O5
Molecular Weight366.13 g/mol
Exact Mass364.96
IUPAC Name(2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone
SMILESNc1ccc(Br)cc1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrN3O5/c14-8-1-2-12(15)11(5-8)13(18)7-3-9(16(19)20)6-10(4-7)17(21)22/h1-6H,15H2
InChIKeyLNOGSVIOLSIWNG-UHFFFAOYSA-N
XLogP3.08
TPSA129.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.13
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

(3-bromo-5-nitrophenyl)-phenylmethanone
CID 71285821
(2-amino-5-nitrophenyl)-(3-chlorophenyl)methanone
CID 5231026
aniline;1-bromo-3,5-dinitrobenzene
CID 175293083
bis(2-amino-5-bromobenzoic acid);nickel
CID 4112549
bis(2-amino-5-bromobenzoic acid);cobalt
CID 5074264
[3-(2-hydroxy-5-nitrobenzoyl)-5-nitrophenyl]-(2-hydroxy-5-nitrophenyl)methanone
CID 166446115
(2-amino-5-bromophenyl)-quinolin-7-ylmethanone
CID 82704143
2-amino-N-(3-bromophenyl)-5-nitrobenzamide
CID 62156590
3-(2-amino-5-bromobenzoyl)benzonitrile
CID 23078646
1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea
CID 3126800
CID 144689894
CID 144689894
5-bromo-2-fluoro-N'-(3-nitrobenzoyl)benzohydrazide
CID 9333738

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone?
The IUPAC name of (2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone (CID 4710857) is (2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone.
What is the SMILES notation for (2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone?
The canonical SMILES for (2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone is Nc1ccc(Br)cc1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone?
The InChIKey is LNOGSVIOLSIWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O5/c14-8-1-2-12(15)11(5-8)13(18)7-3-9(16(19)20)6-10(4-7)17(21)22/h1-6H,15H2.
What are the key properties of (2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone?
(2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone has a molecular weight of 366.13 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromophenyl)-(3,5-dinitrophenyl)methanone is sourced from PubChem (CID 4710857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).