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

C17H13ClN8O5 — CID 22526838

IUPAC3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NNc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C17H13ClN8O5/c18-11-3-1-2-10(8-11)17(27)24-23-16-14(26(30)31)15(19-9-20-16)22-21-12-4-6-13(7-5-12)25(28)29/h1-9,21H,(H,24,27)(H2,19,20,22,23)
InChIKeyAEBANKGUPDDXPF-UHFFFAOYSA-N
MW444.80 g/mol
LogP3.14
Rot. Bonds8

About 3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide

3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide (PubChem CID 22526838) has the molecular formula C17H13ClN8O5 and a molecular weight of 444.80 g/mol. Its IUPAC name is 3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
PubChem CID22526838
Molecular FormulaC17H13ClN8O5
Molecular Weight444.80 g/mol
Exact Mass444.07
IUPAC Name3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NNc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C17H13ClN8O5/c18-11-3-1-2-10(8-11)17(27)24-23-16-14(26(30)31)15(19-9-20-16)22-21-12-4-6-13(7-5-12)25(28)29/h1-9,21H,(H,24,27)(H2,19,20,22,23)
InChIKeyAEBANKGUPDDXPF-UHFFFAOYSA-N
XLogP3.14
TPSA177.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.80
LogP ≤ 53.14
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'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526827
3-chloro-N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533304
3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533195
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22526842
3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 22532642
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536219
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692
3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479018
3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22528270
3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494514
3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide
CID 22534036

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide (CID 22526838) is 3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(NNc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide?
The InChIKey is AEBANKGUPDDXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN8O5/c18-11-3-1-2-10(8-11)17(27)24-23-16-14(26(30)31)15(19-9-20-16)22-21-12-4-6-13(7-5-12)25(28)29/h1-9,21H,(H,24,27)(H2,19,20,22,23).
What are the key properties of 3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide?
3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide has a molecular weight of 444.80 g/mol, XLogP of 3.14, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22526838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).