N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C19H16ClN3O7 — CID 55330124

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1cc(NC(=O)C(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(OC)cc1Cl
InChIInChI=1S/C19H16ClN3O7/c1-9(17(24)21-12-8-14(29-2)11(20)7-15(12)30-3)22-18(25)10-5-4-6-13(23(27)28)16(10)19(22)26/h4-9H,1-3H3,(H,21,24)
InChIKeyLHFDZXGEZXFKAH-UHFFFAOYSA-N
MW433.80 g/mol
LogP2.89
Rot. Bonds6

About N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 55330124) has the molecular formula C19H16ClN3O7 and a molecular weight of 433.80 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID55330124
Molecular FormulaC19H16ClN3O7
Molecular Weight433.80 g/mol
Exact Mass433.07
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCOc1cc(NC(=O)C(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(OC)cc1Cl
InChIInChI=1S/C19H16ClN3O7/c1-9(17(24)21-12-8-14(29-2)11(20)7-15(12)30-3)22-18(25)10-5-4-6-13(23(27)28)16(10)19(22)26/h4-9H,1-3H3,(H,21,24)
InChIKeyLHFDZXGEZXFKAH-UHFFFAOYSA-N
XLogP2.89
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.80
LogP ≤ 52.89
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-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
N-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide
CID 55936216
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 108767409
(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 7788336
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55727456
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
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 25473450
N-(3-acetamido-4-fluorophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55538037
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 43043205
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55727135

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 55330124) is N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is COc1cc(NC(=O)C(C)N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is LHFDZXGEZXFKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O7/c1-9(17(24)21-12-8-14(29-2)11(20)7-15(12)30-3)22-18(25)10-5-4-6-13(23(27)28)16(10)19(22)26/h4-9H,1-3H3,(H,21,24).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 433.80 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 55330124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).