2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide

C20H16ClN3O6 — CID 17362239

IUPAC2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H16ClN3O6/c21-17-6-4-12(24(28)29)9-16(17)18(25)22-11-3-5-14-15(8-11)20(27)23(19(14)26)10-13-2-1-7-30-13/h3-6,8-9,13H,1-2,7,10H2,(H,22,25)
InChIKeyYQWJUJPEBXCXOX-UHFFFAOYSA-N
MW429.82 g/mol
LogP3.28
Rot. Bonds5

About 2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide

2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide (PubChem CID 17362239) has the molecular formula C20H16ClN3O6 and a molecular weight of 429.82 g/mol. Its IUPAC name is 2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide
PubChem CID17362239
Molecular FormulaC20H16ClN3O6
Molecular Weight429.82 g/mol
Exact Mass429.07
IUPAC Name2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C20H16ClN3O6/c21-17-6-4-12(24(28)29)9-16(17)18(25)22-11-3-5-14-15(8-11)20(27)23(19(14)26)10-13-2-1-7-30-13/h3-6,8-9,13H,1-2,7,10H2,(H,22,25)
InChIKeyYQWJUJPEBXCXOX-UHFFFAOYSA-N
XLogP3.28
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 53.28
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'}

Analyze 2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-nitrobenzamide
CID 17362198
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
2-(2,4-dinitrophenoxy)-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]acetamide
CID 17359039
2-chloro-5-nitro-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 78788516
3-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]carbamoyl]-2-methylbenzoate
CID 9325606
3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide
CID 40869687
(2R)-N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]oxolane-2-carboxamide
CID 9324664
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]furan-2-carboxamide
CID 2976308
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362321
N-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]-4-(propanoylamino)benzamide
CID 2221820
5-bromo-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]furan-2-carboxamide
CID 17296711
(E)-4-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]amino]-4-oxobut-2-enoic acid
CID 17362362

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide (CID 17362239) is 2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide is O=C(Nc1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide?
The InChIKey is YQWJUJPEBXCXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O6/c21-17-6-4-12(24(28)29)9-16(17)18(25)22-11-3-5-14-15(8-11)20(27)23(19(14)26)10-13-2-1-7-30-13/h3-6,8-9,13H,1-2,7,10H2,(H,22,25).
What are the key properties of 2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide?
2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide has a molecular weight of 429.82 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide is sourced from PubChem (CID 17362239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).