3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide

C16H12BrN3O4 — CID 135894296

IUPAC3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide
SMILESBr.O=[N+]([O-])c1cc(-c2ccnc(-c3ccccc3)n2)cc(O)c1O
InChIInChI=1S/C16H11N3O4.BrH/c20-14-9-11(8-13(15(14)21)19(22)23)12-6-7-17-16(18-12)10-4-2-1-3-5-10;/h1-9,20-21H;1H
InChIKeyHFDFKCRIAMDHRV-UHFFFAOYSA-N
MW390.19 g/mol
LogP3.71
Rot. Bonds3

About 3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide

3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide (PubChem CID 135894296) has the molecular formula C16H12BrN3O4 and a molecular weight of 390.19 g/mol. Its IUPAC name is 3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide.

Molecular Properties

Compound Name3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide
PubChem CID135894296
Molecular FormulaC16H12BrN3O4
Molecular Weight390.19 g/mol
Exact Mass389.00
IUPAC Name3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide
SMILESBr.O=[N+]([O-])c1cc(-c2ccnc(-c3ccccc3)n2)cc(O)c1O
InChIInChI=1S/C16H11N3O4.BrH/c20-14-9-11(8-13(15(14)21)19(22)23)12-6-7-17-16(18-12)10-4-2-1-3-5-10;/h1-9,20-21H;1H
InChIKeyHFDFKCRIAMDHRV-UHFFFAOYSA-N
XLogP3.71
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

2,4-diphenylpyrimidine;yttrium
CID 59738567
3-nitro-5-[2-[2-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]benzene-1,2-diol
CID 68700782
2,4-bis(3,5-diphenylphenyl)pyrimidine
CID 172850530
3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol
CID 135923285
2,4-bis(4-phenylphenyl)pyrimidine
CID 138636531
5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496865
4-(2-phenylpyrimidin-4-yl)benzoic acid
CID 11637659
2,4-diphenylpyrimidine;triphenylene
CID 175536318
7-nitro-4-phenylquinolin-8-ol
CID 166150148
5-[2-[6-methyl-2-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]-3-nitrobenzene-1,2-diol
CID 68699356
2-phenyl-4-[3-[3-[4-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]pyrimidine
CID 178054234
2-nitro-4-phenylphenol
CID 13447

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide?
The IUPAC name of 3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide (CID 135894296) is 3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide.
What is the SMILES notation for 3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide?
The canonical SMILES for 3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide is Br.O=[N+]([O-])c1cc(-c2ccnc(-c3ccccc3)n2)cc(O)c1O.
What is the InChIKey of 3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide?
The InChIKey is HFDFKCRIAMDHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4.BrH/c20-14-9-11(8-13(15(14)21)19(22)23)12-6-7-17-16(18-12)10-4-2-1-3-5-10;/h1-9,20-21H;1H.
What are the key properties of 3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide?
3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide has a molecular weight of 390.19 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide is sourced from PubChem (CID 135894296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).