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

C17H12ClN7O5 — CID 22532745

IUPAC4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN7O5/c18-11-6-4-10(5-7-11)17(26)23-22-16-14(25(29)30)15(19-9-20-16)21-12-2-1-3-13(8-12)24(27)28/h1-9H,(H,23,26)(H2,19,20,21,22)
InChIKeyZCCGQFSFBWUOTN-UHFFFAOYSA-N
MW429.78 g/mol
LogP3.45
Rot. Bonds7

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

4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide (PubChem CID 22532745) has the molecular formula C17H12ClN7O5 and a molecular weight of 429.78 g/mol. Its IUPAC name is 4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide
PubChem CID22532745
Molecular FormulaC17H12ClN7O5
Molecular Weight429.78 g/mol
Exact Mass429.06
IUPAC Name4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClN7O5/c18-11-6-4-10(5-7-11)17(26)23-22-16-14(25(29)30)15(19-9-20-16)21-12-2-1-3-13(8-12)24(27)28/h1-9H,(H,23,26)(H2,19,20,21,22)
InChIKeyZCCGQFSFBWUOTN-UHFFFAOYSA-N
XLogP3.45
TPSA165.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.78
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485321
4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535552
3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide
CID 23482039
4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535410
4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527698
6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532740
N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22532417
N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
CID 23486160
3-chloro-N'-[5-nitro-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 22532642
N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536013

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide (CID 22532745) is 4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is ZCCGQFSFBWUOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN7O5/c18-11-6-4-10(5-7-11)17(26)23-22-16-14(25(29)30)15(19-9-20-16)21-12-2-1-3-13(8-12)24(27)28/h1-9H,(H,23,26)(H2,19,20,21,22).
What are the key properties of 4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide?
4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 429.78 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22532745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).