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

C19H17N3O5 — CID 55333968

IUPACN-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1cccc(NC(=O)C(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1C
InChIInChI=1S/C19H17N3O5/c1-10-6-4-8-14(11(10)2)20-17(23)12(3)21-18(24)13-7-5-9-15(22(26)27)16(13)19(21)25/h4-9,12H,1-3H3,(H,20,23)
InChIKeySECDJUOWEXNHFT-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.83
Rot. Bonds4

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

N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 55333968) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID55333968
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC NameN-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1cccc(NC(=O)C(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1C
InChIInChI=1S/C19H17N3O5/c1-10-6-4-8-14(11(10)2)20-17(23)12(3)21-18(24)13-7-5-9-15(22(26)27)16(13)19(21)25/h4-9,12H,1-3H3,(H,20,23)
InChIKeySECDJUOWEXNHFT-UHFFFAOYSA-N
XLogP2.83
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.83
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-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
N-(4-bromophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2915004
N-ethyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 130431914
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 43043205
N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide
CID 55936216
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55330124
N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55538037
(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-quinolin-2-ylpropanamide
CID 55942964
2-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
CID 55944106
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 55341102
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55727456
N-(2,3-dimethylphenyl)-2-(2,3-dioxoindol-1-yl)propanamide
CID 4559680

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 55333968) is N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is Cc1cccc(NC(=O)C(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is SECDJUOWEXNHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-10-6-4-8-14(11(10)2)20-17(23)12(3)21-18(24)13-7-5-9-15(22(26)27)16(13)19(21)25/h4-9,12H,1-3H3,(H,20,23).
What are the key properties of N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 367.36 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 55333968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).