2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide

C18H13ClN8O6 — CID 22535685

IUPAC2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NNC(=O)c2ccccc2Cl)c1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13ClN8O6/c19-13-4-2-1-3-12(13)18(29)25-23-16-14(27(32)33)15(20-9-21-16)22-24-17(28)10-5-7-11(8-6-10)26(30)31/h1-9H,(H,24,28)(H,25,29)(H2,20,21,22,23)
InChIKeyIMEGFZNBTXXGCY-UHFFFAOYSA-N
MW472.81 g/mol
LogP2.46
Rot. Bonds8

About 2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide

2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide (PubChem CID 22535685) has the molecular formula C18H13ClN8O6 and a molecular weight of 472.81 g/mol. Its IUPAC name is 2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
PubChem CID22535685
Molecular FormulaC18H13ClN8O6
Molecular Weight472.81 g/mol
Exact Mass472.06
IUPAC Name2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NNC(=O)c2ccccc2Cl)c1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13ClN8O6/c19-13-4-2-1-3-12(13)18(29)25-23-16-14(27(32)33)15(20-9-21-16)22-24-17(28)10-5-7-11(8-6-10)26(30)31/h1-9H,(H,24,28)(H,25,29)(H2,20,21,22,23)
InChIKeyIMEGFZNBTXXGCY-UHFFFAOYSA-N
XLogP2.46
TPSA194.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.81
LogP ≤ 52.46
H-Bond Donors ≤ 54
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-(4-acetylanilino)-5-nitropyrimidin-4-yl]-2-chlorobenzohydrazide
CID 22533619
N'-[6-[2-(4-fluorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535520
N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532046
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526827
4-nitro-N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22531067
2-chloro-N'-(5-nitro-6-pyrrolidin-1-ylpyrimidin-4-yl)benzohydrazide
CID 23489238
N'-[6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22530681
2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479491
4-nitro-N'-[5-nitro-6-[2-(2-phenoxyacetyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535699
N'-[6-(cyclohexylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23487779
N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535718
2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535876

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide (CID 22535685) is 2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(NNC(=O)c2ccccc2Cl)c1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide?
The InChIKey is IMEGFZNBTXXGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN8O6/c19-13-4-2-1-3-12(13)18(29)25-23-16-14(27(32)33)15(20-9-21-16)22-24-17(28)10-5-7-11(8-6-10)26(30)31/h1-9H,(H,24,28)(H,25,29)(H2,20,21,22,23).
What are the key properties of 2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide?
2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide has a molecular weight of 472.81 g/mol, XLogP of 2.46, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[5-nitro-6-[2-(4-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22535685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).