5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide

C13H12ClN5O5 — CID 43935383

IUPAC5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide
SMILESCn1c(NNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc(=O)n(C)c1=O
InChIInChI=1S/C13H12ClN5O5/c1-17-10(6-11(20)18(2)13(17)22)15-16-12(21)8-5-7(14)3-4-9(8)19(23)24/h3-6,15H,1-2H3,(H,16,21)
InChIKeyPUVXYFRTEJLKAY-UHFFFAOYSA-N
MW353.72 g/mol
LogP0.40
Rot. Bonds4

About 5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide

5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide (PubChem CID 43935383) has the molecular formula C13H12ClN5O5 and a molecular weight of 353.72 g/mol. Its IUPAC name is 5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide.

Molecular Properties

Compound Name5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide
PubChem CID43935383
Molecular FormulaC13H12ClN5O5
Molecular Weight353.72 g/mol
Exact Mass353.05
IUPAC Name5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide
SMILESCn1c(NNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc(=O)n(C)c1=O
InChIInChI=1S/C13H12ClN5O5/c1-17-10(6-11(20)18(2)13(17)22)15-16-12(21)8-5-7(14)3-4-9(8)19(23)24/h3-6,15H,1-2H3,(H,16,21)
InChIKeyPUVXYFRTEJLKAY-UHFFFAOYSA-N
XLogP0.40
TPSA128.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.72
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'-acetyl-5-chloro-2-nitrobenzohydrazide
CID 60631017
N-acetyl-5-chloro-2-nitrobenzamide
CID 61216177
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
1-tert-butyl-3-[(5-chloro-2-nitrobenzoyl)amino]thiourea
CID 9088882
N-but-3-en-2-yl-5-chloro-2-nitrobenzamide
CID 115692165
5-chloro-N-(3,5-dichlorophenyl)-2-nitrobenzamide
CID 4556863
5-chloro-N-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)-2-nitrobenzamide
CID 16841211
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531
2,4-dichloro-N'-(2-nitrobenzoyl)benzohydrazide
CID 4507508
5-chloro-N-(2-methylphenyl)-2-nitrobenzamide
CID 2599162

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide?
The IUPAC name of 5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide (CID 43935383) is 5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide.
What is the SMILES notation for 5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide?
The canonical SMILES for 5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide is Cn1c(NNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc(=O)n(C)c1=O.
What is the InChIKey of 5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide?
The InChIKey is PUVXYFRTEJLKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O5/c1-17-10(6-11(20)18(2)13(17)22)15-16-12(21)8-5-7(14)3-4-9(8)19(23)24/h3-6,15H,1-2H3,(H,16,21).
What are the key properties of 5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide?
5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide has a molecular weight of 353.72 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-2-nitrobenzohydrazide is sourced from PubChem (CID 43935383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).