N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide

C16H10N4O7 — CID 4536464

IUPACN-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide
SMILESCN1C(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2C1=O
InChIInChI=1S/C16H10N4O7/c1-18-15(22)12-3-2-9(6-13(12)16(18)23)17-14(21)8-4-10(19(24)25)7-11(5-8)20(26)27/h2-7H,1H3,(H,17,21)
InChIKeyLDQYJSAEUGGDGX-UHFFFAOYSA-N
MW370.28 g/mol
LogP1.98
Rot. Bonds4

About N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide

N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide (PubChem CID 4536464) has the molecular formula C16H10N4O7 and a molecular weight of 370.28 g/mol. Its IUPAC name is N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide
PubChem CID4536464
Molecular FormulaC16H10N4O7
Molecular Weight370.28 g/mol
Exact Mass370.05
IUPAC NameN-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide
SMILESCN1C(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2C1=O
InChIInChI=1S/C16H10N4O7/c1-18-15(22)12-3-2-9(6-13(12)16(18)23)17-14(21)8-4-10(19(24)25)7-11(5-8)20(26)27/h2-7H,1H3,(H,17,21)
InChIKeyLDQYJSAEUGGDGX-UHFFFAOYSA-N
XLogP1.98
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 51.98
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-(2-methyl-1,3-dioxoisoindol-5-yl)benzamide
CID 3479258
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
N-(2-methyl-1,3-dioxoisoindol-5-yl)-1H-pyrrole-2-carboxamide
CID 110461124
3,4-dichloro-N-(2-methyl-1,3-dioxoisoindol-5-yl)benzamide
CID 5303031
N-(3,4-dimethylphenyl)-3,5-dinitrobenzamide
CID 5181913
N-(2-methyl-1,3-dioxoisoindol-5-yl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 25348923
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-9,10-dioxoanthracen-2-yl]benzamide
CID 5207304
N-[4-(methylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 26906332
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4071661
4-(difluoromethylsulfanyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)benzamide
CID 42030668
2-[(2-methyl-1,3-dioxoisoindol-5-yl)carbamoyl]benzoic acid
CID 4174312
N-(2-methyl-1,3-dioxoisoindol-5-yl)-3-phenoxybenzamide
CID 4194063

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide?
The IUPAC name of N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide (CID 4536464) is N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide is CN1C(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2C1=O.
What is the InChIKey of N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide?
The InChIKey is LDQYJSAEUGGDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O7/c1-18-15(22)12-3-2-9(6-13(12)16(18)23)17-14(21)8-4-10(19(24)25)7-11(5-8)20(26)27/h2-7H,1H3,(H,17,21).
What are the key properties of N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide?
N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide has a molecular weight of 370.28 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,5-dinitrobenzamide is sourced from PubChem (CID 4536464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).