(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide

C20H19N3O5 — CID 40548160

IUPAC(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide
SMILESCCCC[C@@H](C(=O)Nc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H19N3O5/c1-2-3-11-16(18(24)21-13-8-5-4-6-9-13)22-19(25)14-10-7-12-15(23(27)28)17(14)20(22)26/h4-10,12,16H,2-3,11H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyOGVUVMNULLGJOH-INIZCTEOSA-N
MW381.39 g/mol
LogP3.39
Rot. Bonds7

About (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide

(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide (PubChem CID 40548160) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide.

Molecular Properties

Compound Name(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide
PubChem CID40548160
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide
SMILESCCCC[C@@H](C(=O)Nc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C20H19N3O5/c1-2-3-11-16(18(24)21-13-8-5-4-6-9-13)22-19(25)14-10-7-12-15(23(27)28)17(14)20(22)26/h4-10,12,16H,2-3,11H2,1H3,(H,21,24)/t16-/m0/s1
InChIKeyOGVUVMNULLGJOH-INIZCTEOSA-N
XLogP3.39
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.39
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

(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 2059635
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
(2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 763401
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6939472
lithium 2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24940974
ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate
CID 7334705
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
(2R)-3-methyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 747102
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-phenylbutanamide
CID 3137675
N-(3-chloro-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)hexanamide
CID 2902635
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
CID 1218089

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide?
The IUPAC name of (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide (CID 40548160) is (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide.
What is the SMILES notation for (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide?
The canonical SMILES for (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide is CCCC[C@@H](C(=O)Nc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide?
The InChIKey is OGVUVMNULLGJOH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-2-3-11-16(18(24)21-13-8-5-4-6-9-13)22-19(25)14-10-7-12-15(23(27)28)17(14)20(22)26/h4-10,12,16H,2-3,11H2,1H3,(H,21,24)/t16-/m0/s1.
What are the key properties of (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide?
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide has a molecular weight of 381.39 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylhexanamide is sourced from PubChem (CID 40548160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).