2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione

C13H13Cl3N2O2 — CID 15357638

IUPAC2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione
SMILESO=C1c2cccc(Cl)c2C(=O)N1CN(CCCl)CCCl
InChIInChI=1S/C13H13Cl3N2O2/c14-4-6-17(7-5-15)8-18-12(19)9-2-1-3-10(16)11(9)13(18)20/h1-3H,4-8H2
InChIKeyBKLWDQHGZUFGSC-UHFFFAOYSA-N
MW335.62 g/mol
LogP2.67
Rot. Bonds6

About 2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione

2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione (PubChem CID 15357638) has the molecular formula C13H13Cl3N2O2 and a molecular weight of 335.62 g/mol. Its IUPAC name is 2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione
PubChem CID15357638
Molecular FormulaC13H13Cl3N2O2
Molecular Weight335.62 g/mol
Exact Mass334.00
IUPAC Name2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione
SMILESO=C1c2cccc(Cl)c2C(=O)N1CN(CCCl)CCCl
InChIInChI=1S/C13H13Cl3N2O2/c14-4-6-17(7-5-15)8-18-12(19)9-2-1-3-10(16)11(9)13(18)20/h1-3H,4-8H2
InChIKeyBKLWDQHGZUFGSC-UHFFFAOYSA-N
XLogP2.67
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.62
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid
CID 117031849
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-methyl-N-phenylacetamide
CID 113201346
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide
CID 113201263
4-chloro-2-hept-6-ynylisoindole-1,3-dione
CID 134109731
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-chlorophenyl)acetamide
CID 113201368
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 113201305
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(3-chloro-2-methylphenyl)acetamide
CID 113201371
4-chloro-2-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 113201284
N-butyl-3-(4-chloro-1,3-dioxoisoindol-2-yl)propanamide
CID 113202097
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 113201411
5,6-dichloro-2-[(dibenzylamino)methyl]isoindole-1,3-dione
CID 563253
N-[2-(4-chloro-1,3-dioxoisoindol-2-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 113082064

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione?
The IUPAC name of 2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione (CID 15357638) is 2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione.
What is the SMILES notation for 2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione?
The canonical SMILES for 2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione is O=C1c2cccc(Cl)c2C(=O)N1CN(CCCl)CCCl.
What is the InChIKey of 2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione?
The InChIKey is BKLWDQHGZUFGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2O2/c14-4-6-17(7-5-15)8-18-12(19)9-2-1-3-10(16)11(9)13(18)20/h1-3H,4-8H2.
What are the key properties of 2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione?
2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione has a molecular weight of 335.62 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-chloroethyl)aminomethyl]-4-chloroisoindole-1,3-dione is sourced from PubChem (CID 15357638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).