(4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

C18H13ClN2O6 — CID 1180207

IUPAC(4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)ccc1Cl
InChIInChI=1S/C18H13ClN2O6/c1-10-9-11(5-6-13(10)19)27-15(22)7-8-20-17(23)12-3-2-4-14(21(25)26)16(12)18(20)24/h2-6,9H,7-8H2,1H3
InChIKeyDCCRJDJOUFVZCS-UHFFFAOYSA-N
MW388.76 g/mol
LogP3.15
Rot. Bonds5

About (4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate

(4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 1180207) has the molecular formula C18H13ClN2O6 and a molecular weight of 388.76 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
PubChem CID1180207
Molecular FormulaC18H13ClN2O6
Molecular Weight388.76 g/mol
Exact Mass388.05
IUPAC Name(4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)ccc1Cl
InChIInChI=1S/C18H13ClN2O6/c1-10-9-11(5-6-13(10)19)27-15(22)7-8-20-17(23)12-3-2-4-14(21(25)26)16(12)18(20)24/h2-6,9H,7-8H2,1H3
InChIKeyDCCRJDJOUFVZCS-UHFFFAOYSA-N
XLogP3.15
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.76
LogP ≤ 53.15
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-3,5-dimethylphenyl) 6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 19184367
(4-tert-butylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19173417
(2-tert-butyl-4-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 19184345
ethyl 7-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]-2-oxochromene-3-carboxylate
CID 19184608
ethyl (E)-2-cyano-3-[3-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
CID 19197353
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456
2-(2,4-dichlorophenoxy)ethyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 5241114
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174241
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522290
[2-(benzhydrylamino)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 2522508
N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1115318

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate (CID 1180207) is (4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is Cc1cc(OC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is DCCRJDJOUFVZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O6/c1-10-9-11(5-6-13(10)19)27-15(22)7-8-20-17(23)12-3-2-4-14(21(25)26)16(12)18(20)24/h2-6,9H,7-8H2,1H3.
What are the key properties of (4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate?
(4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 388.76 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 1180207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).