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

C18H14N4O7 — CID 55363265

IUPACN-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1c(NC(=O)C(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N4O7/c1-9-12(6-4-7-13(9)21(26)27)19-16(23)10(2)20-17(24)11-5-3-8-14(22(28)29)15(11)18(20)25/h3-8,10H,1-2H3,(H,19,23)
InChIKeyCDMSDJVDBVYONU-UHFFFAOYSA-N
MW398.33 g/mol
LogP2.43
Rot. Bonds5

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

N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 55363265) has the molecular formula C18H14N4O7 and a molecular weight of 398.33 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID55363265
Molecular FormulaC18H14N4O7
Molecular Weight398.33 g/mol
Exact Mass398.09
IUPAC NameN-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1c(NC(=O)C(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N4O7/c1-9-12(6-4-7-13(9)21(26)27)19-16(23)10(2)20-17(24)11-5-3-8-14(22(28)29)15(11)18(20)25/h3-8,10H,1-2H3,(H,19,23)
InChIKeyCDMSDJVDBVYONU-UHFFFAOYSA-N
XLogP2.43
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
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
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55727456
N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55610547
(2S)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 35544057
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 55341102

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 55363265) is N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is Cc1c(NC(=O)C(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is CDMSDJVDBVYONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O7/c1-9-12(6-4-7-13(9)21(26)27)19-16(23)10(2)20-17(24)11-5-3-8-14(22(28)29)15(11)18(20)25/h3-8,10H,1-2H3,(H,19,23).
What are the key properties of N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 398.33 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 55363265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).