(2,5-dioxopyrrolidin-1-yl) N,N-bis(2-chloroethyl)carbamate

C9H12Cl2N2O4 — CID 13111905

IUPAC(2,5-dioxopyrrolidin-1-yl) N,N-bis(2-chloroethyl)carbamate
SMILESO=C(ON1C(=O)CCC1=O)N(CCCl)CCCl
InChIInChI=1S/C9H12Cl2N2O4/c10-3-5-12(6-4-11)9(16)17-13-7(14)1-2-8(13)15/h1-6H2
InChIKeyJZVQQKRZNVIBIB-UHFFFAOYSA-N
MW283.11 g/mol
LogP0.97
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) N,N-bis(2-chloroethyl)carbamate

(2,5-dioxopyrrolidin-1-yl) N,N-bis(2-chloroethyl)carbamate (PubChem CID 13111905) has the molecular formula C9H12Cl2N2O4 and a molecular weight of 283.11 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) N,N-bis(2-chloroethyl)carbamate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) N,N-bis(2-chloroethyl)carbamate
PubChem CID13111905
Molecular FormulaC9H12Cl2N2O4
Molecular Weight283.11 g/mol
Exact Mass282.02
IUPAC Name(2,5-dioxopyrrolidin-1-yl) N,N-bis(2-chloroethyl)carbamate
SMILESO=C(ON1C(=O)CCC1=O)N(CCCl)CCCl
InChIInChI=1S/C9H12Cl2N2O4/c10-3-5-12(6-4-11)9(16)17-13-7(14)1-2-8(13)15/h1-6H2
InChIKeyJZVQQKRZNVIBIB-UHFFFAOYSA-N
XLogP0.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.11
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) N-[(4-piperidin-1-ylphenyl)methyl]-N-propylcarbamate
CID 71744661
bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid
CID 174941778
(2,5-dioxopyrrolidin-1-yl) hydrogen carbonate;ethane-1,2-diol
CID 87408657
(2,5-dioxopyrrolidin-1-yl) propanoate
CID 171533530
(2,5-dioxopyrrolidin-1-yl) 2-[(2-chloroacetyl)amino]acetate
CID 131842713
bis(2,5-dioxopyrrolidin-1-yl) (Z)-but-2-enedioate
CID 121006912
2-O-(2,5-dioxopyrrolidin-1-yl) 1-O-(2-hydroxyethyl) oxalate
CID 175504057
(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 89197439
bis(2,5-dioxopyrrolidin-1-yl) 4,7-dioxodecanedioate
CID 87362127
(2,5-dioxopyrrolidin-1-yl) 4-(dimethylamino)butanoate;ethane
CID 178100536
(2,5-dioxopyrrolidin-1-yl) N-(furan-2-yl)-N-methylcarbamate
CID 18523032
(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate
CID 10352427

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) N,N-bis(2-chloroethyl)carbamate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) N,N-bis(2-chloroethyl)carbamate (CID 13111905) is (2,5-dioxopyrrolidin-1-yl) N,N-bis(2-chloroethyl)carbamate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) N,N-bis(2-chloroethyl)carbamate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) N,N-bis(2-chloroethyl)carbamate is O=C(ON1C(=O)CCC1=O)N(CCCl)CCCl.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) N,N-bis(2-chloroethyl)carbamate?
The InChIKey is JZVQQKRZNVIBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O4/c10-3-5-12(6-4-11)9(16)17-13-7(14)1-2-8(13)15/h1-6H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) N,N-bis(2-chloroethyl)carbamate?
(2,5-dioxopyrrolidin-1-yl) N,N-bis(2-chloroethyl)carbamate has a molecular weight of 283.11 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) N,N-bis(2-chloroethyl)carbamate is sourced from PubChem (CID 13111905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).