N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide

C13H13N3O5 — CID 3318291

IUPACN-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
SMILESCNC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C13H13N3O5/c1-14-11(17)3-2-6-15-12(18)9-5-4-8(16(20)21)7-10(9)13(15)19/h4-5,7H,2-3,6H2,1H3,(H,14,17)
InChIKeyOPASELAXRWMQAZ-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.72
Rot. Bonds5

About N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide

N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 3318291) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
PubChem CID3318291
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC NameN-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
SMILESCNC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C13H13N3O5/c1-14-11(17)3-2-6-15-12(18)9-5-4-8(16(20)21)7-10(9)13(15)19/h4-5,7H,2-3,6H2,1H3,(H,14,17)
InChIKeyOPASELAXRWMQAZ-UHFFFAOYSA-N
XLogP0.72
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108542732
N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108574091
3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide
CID 108574092
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540
2-[4-(4-butanoylpiperazin-1-yl)-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569651
3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid
CID 108745385
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717
N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide
CID 108890314

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide (CID 3318291) is N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide is CNC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is OPASELAXRWMQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-14-11(17)3-2-6-15-12(18)9-5-4-8(16(20)21)7-10(9)13(15)19/h4-5,7H,2-3,6H2,1H3,(H,14,17).
What are the key properties of N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide?
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 291.26 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 3318291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).