N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C16H17N3O5 — CID 110839559

IUPACN-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC1CCCC1
InChIInChI=1S/C16H17N3O5/c20-13(17-10-4-1-2-5-10)8-9-18-15(21)11-6-3-7-12(19(23)24)14(11)16(18)22/h3,6-7,10H,1-2,4-5,8-9H2,(H,17,20)
InChIKeyHSNXFJURPRPTJS-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.64
Rot. Bonds5

About N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 110839559) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID110839559
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC NameN-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC1CCCC1
InChIInChI=1S/C16H17N3O5/c20-13(17-10-4-1-2-5-10)8-9-18-15(21)11-6-3-7-12(19(23)24)14(11)16(18)22/h3,6-7,10H,1-2,4-5,8-9H2,(H,17,20)
InChIKeyHSNXFJURPRPTJS-UHFFFAOYSA-N
XLogP1.64
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.64
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-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 4108672
N-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 18593880
N-cyclopentyl-3-(4-fluoro-1,3-dioxoisoindol-2-yl)propanamide
CID 113202679
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
N-(2,6-diethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1189023
N-[2-(dimethylamino)ethyl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839140
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
N-(4-ethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2789045
N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1115318
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 41071299

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 110839559) is N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is O=C(CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is HSNXFJURPRPTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c20-13(17-10-4-1-2-5-10)8-9-18-15(21)11-6-3-7-12(19(23)24)14(11)16(18)22/h3,6-7,10H,1-2,4-5,8-9H2,(H,17,20).
What are the key properties of N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 331.33 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 110839559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).