N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide

C17H10N4O5 — CID 135357517

IUPACN-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide
SMILESN#CCN1C(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H10N4O5/c18-7-8-20-16(23)11-6-5-10(9-13(11)17(20)24)19-15(22)12-3-1-2-4-14(12)21(25)26/h1-6,9H,8H2,(H,19,22)
InChIKeyUKBKLHFGFRIPPP-UHFFFAOYSA-N
MW350.29 g/mol
LogP1.97
Rot. Bonds4

About N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide

N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide (PubChem CID 135357517) has the molecular formula C17H10N4O5 and a molecular weight of 350.29 g/mol. Its IUPAC name is N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide
PubChem CID135357517
Molecular FormulaC17H10N4O5
Molecular Weight350.29 g/mol
Exact Mass350.07
IUPAC NameN-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide
SMILESN#CCN1C(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H10N4O5/c18-7-8-20-16(23)11-6-5-10(9-13(11)17(20)24)19-15(22)12-3-1-2-4-14(12)21(25)26/h1-6,9H,8H2,(H,19,22)
InChIKeyUKBKLHFGFRIPPP-UHFFFAOYSA-N
XLogP1.97
TPSA133.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'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

N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide
CID 17362198
N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3-hydroxybenzamide
CID 142452714
N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-3,5-dihydroxybenzamide
CID 142452732
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
2-nitro-N-[8-[(2-nitrobenzoyl)amino]-5,5-dioxodibenzothiophen-2-yl]benzamide
CID 2179848
N-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2-nitrobenzamide
CID 2973476
2-nitro-N-(4-phenylphenyl)benzamide
CID 3096329
N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-4-(3-methoxyphenyl)benzamide
CID 142452691
2-carboxy-4-[(2-nitrobenzoyl)amino]phenolate
CID 54714318
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)-2-nitrobenzamide
CID 40947161
N-(4-chloro-3-hydroxyphenyl)-2-nitrobenzamide
CID 64786319
2-nitro-N-pyridin-4-ylbenzamide
CID 766646

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide?
The IUPAC name of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide (CID 135357517) is N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide?
The canonical SMILES for N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide is N#CCN1C(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2C1=O.
What is the InChIKey of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide?
The InChIKey is UKBKLHFGFRIPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O5/c18-7-8-20-16(23)11-6-5-10(9-13(11)17(20)24)19-15(22)12-3-1-2-4-14(12)21(25)26/h1-6,9H,8H2,(H,19,22).
What are the key properties of N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide?
N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide has a molecular weight of 350.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethyl)-1,3-dioxoisoindol-5-yl]-2-nitrobenzamide is sourced from PubChem (CID 135357517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).