2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide

C13H10ClN5O5 — CID 3276114

IUPAC2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
SMILESCc1cc(C)nc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)n1
InChIInChI=1S/C13H10ClN5O5/c1-6-3-7(2)16-13(15-6)17-12(20)9-4-8(18(21)22)5-10(11(9)14)19(23)24/h3-5H,1-2H3,(H,15,16,17,20)
InChIKeyZTHOXSRDDGBFLB-UHFFFAOYSA-N
MW351.71 g/mol
LogP2.82
Rot. Bonds4

About 2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide

2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide (PubChem CID 3276114) has the molecular formula C13H10ClN5O5 and a molecular weight of 351.71 g/mol. Its IUPAC name is 2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
PubChem CID3276114
Molecular FormulaC13H10ClN5O5
Molecular Weight351.71 g/mol
Exact Mass351.04
IUPAC Name2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
SMILESCc1cc(C)nc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)n1
InChIInChI=1S/C13H10ClN5O5/c1-6-3-7(2)16-13(15-6)17-12(20)9-4-8(18(21)22)5-10(11(9)14)19(23)24/h3-5H,1-2H3,(H,15,16,17,20)
InChIKeyZTHOXSRDDGBFLB-UHFFFAOYSA-N
XLogP2.82
TPSA141.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.71
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide
CID 4629189
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4633766
N-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-2-nitrobenzamide
CID 102740712
2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 3276112
N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide
CID 4633258
2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4626962
2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide
CID 4633114
2,3-dichloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5-nitrobenzamide
CID 107191806
2-chloro-N-(1-methylbenzimidazol-2-yl)-3,5-dinitrobenzamide
CID 4226202
N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide
CID 3512224
2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide
CID 4633435

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide?
The IUPAC name of 2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide (CID 3276114) is 2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for 2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide?
The canonical SMILES for 2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide is Cc1cc(C)nc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)n1.
What is the InChIKey of 2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide?
The InChIKey is ZTHOXSRDDGBFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O5/c1-6-3-7(2)16-13(15-6)17-12(20)9-4-8(18(21)22)5-10(11(9)14)19(23)24/h3-5H,1-2H3,(H,15,16,17,20).
What are the key properties of 2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide?
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide has a molecular weight of 351.71 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide is sourced from PubChem (CID 3276114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).