N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

C20H12BrN7O6 — CID 22536029

IUPACN'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(Oc2ccc(Br)c3cccnc23)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H12BrN7O6/c21-14-6-7-15(16-13(14)5-2-8-22-16)34-20-17(28(32)33)18(23-10-24-20)25-26-19(29)11-3-1-4-12(9-11)27(30)31/h1-10H,(H,26,29)(H,23,24,25)
InChIKeyKIMBKWXOORJBHP-UHFFFAOYSA-N
MW526.26 g/mol
LogP4.15
Rot. Bonds7

About N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (PubChem CID 22536029) has the molecular formula C20H12BrN7O6 and a molecular weight of 526.26 g/mol. Its IUPAC name is N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
PubChem CID22536029
Molecular FormulaC20H12BrN7O6
Molecular Weight526.26 g/mol
Exact Mass525.00
IUPAC NameN'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESO=C(NNc1ncnc(Oc2ccc(Br)c3cccnc23)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H12BrN7O6/c21-14-6-7-15(16-13(14)5-2-8-22-16)34-20-17(28(32)33)18(23-10-24-20)25-26-19(29)11-3-1-4-12(9-11)27(30)31/h1-10H,(H,26,29)(H,23,24,25)
InChIKeyKIMBKWXOORJBHP-UHFFFAOYSA-N
XLogP4.15
TPSA175.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.26
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22535286
N'-(5-nitro-6-quinolin-8-yloxypyrimidin-4-yl)benzohydrazide
CID 23493849
N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 22537169
5-bromo-8-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]oxyquinoline
CID 22537587
N-[4-[[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22537597
6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485772
N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536013
N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536028
6-(5-bromoquinolin-8-yl)oxy-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 22528291
3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide
CID 23482039
methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528811
6-(5-bromoquinolin-8-yl)oxy-N-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 22526415

Frequently Asked Questions

What is the IUPAC name of N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (CID 22536029) is N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is O=C(NNc1ncnc(Oc2ccc(Br)c3cccnc23)c1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The InChIKey is KIMBKWXOORJBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrN7O6/c21-14-6-7-15(16-13(14)5-2-8-22-16)34-20-17(28(32)33)18(23-10-24-20)25-26-19(29)11-3-1-4-12(9-11)27(30)31/h1-10H,(H,26,29)(H,23,24,25).
What are the key properties of N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide has a molecular weight of 526.26 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is sourced from PubChem (CID 22536029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).