N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C22H19ClN4O6 — CID 55727456

IUPACN-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)Nc1cc(Cl)ccc1C(=O)N1CCCC1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H19ClN4O6/c1-12(26-21(30)15-5-4-6-17(27(32)33)18(15)22(26)31)19(28)24-16-11-13(23)7-8-14(16)20(29)25-9-2-3-10-25/h4-8,11-12H,2-3,9-10H2,1H3,(H,24,28)
InChIKeyHFYJFVMZQPTAMK-UHFFFAOYSA-N
MW470.87 g/mol
LogP3.11
Rot. Bonds5

About N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 55727456) has the molecular formula C22H19ClN4O6 and a molecular weight of 470.87 g/mol. Its IUPAC name is N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID55727456
Molecular FormulaC22H19ClN4O6
Molecular Weight470.87 g/mol
Exact Mass470.10
IUPAC NameN-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCC(C(=O)Nc1cc(Cl)ccc1C(=O)N1CCCC1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C22H19ClN4O6/c1-12(26-21(30)15-5-4-6-17(27(32)33)18(15)22(26)31)19(28)24-16-11-13(23)7-8-14(16)20(29)25-9-2-3-10-25/h4-8,11-12H,2-3,9-10H2,1H3,(H,24,28)
InChIKeyHFYJFVMZQPTAMK-UHFFFAOYSA-N
XLogP3.11
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.87
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)-2-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]benzamide
CID 55936216
N-(2-methyl-3-nitrophenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55363265
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55330124
N-(2,3-dimethylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55333968
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-(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-[[(2S)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 55944242
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanamide
CID 43043205
N-(4-cyclopentylsulfonylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55610547
N-(2,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2916493

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 55727456) is N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is CC(C(=O)Nc1cc(Cl)ccc1C(=O)N1CCCC1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is HFYJFVMZQPTAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O6/c1-12(26-21(30)15-5-4-6-17(27(32)33)18(15)22(26)31)19(28)24-16-11-13(23)7-8-14(16)20(29)25-9-2-3-10-25/h4-8,11-12H,2-3,9-10H2,1H3,(H,24,28).
What are the key properties of N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 470.87 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 55727456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).