1,3-bis(2-chloroethyl)-1-nitrosourea

C5H9Cl2N3O2 — CID 2578

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IUPAC1,3-bis(2-chloroethyl)-1-nitrosourea
SMILESO=NN(CCCl)C(=O)NCCCl
InChIInChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)
InChIKeyDLGOEMSEDOSKAD-UHFFFAOYSA-N
MW214.05 g/mol
LogP1.16
Rot. Bonds5

About 1,3-bis(2-chloroethyl)-1-nitrosourea

1,3-bis(2-chloroethyl)-1-nitrosourea (PubChem CID 2578) has the molecular formula C5H9Cl2N3O2 and a molecular weight of 214.05 g/mol. Its IUPAC name is 1,3-bis(2-chloroethyl)-1-nitrosourea.

Molecular Properties

Compound Name1,3-bis(2-chloroethyl)-1-nitrosourea
PubChem CID2578
Molecular FormulaC5H9Cl2N3O2
Molecular Weight214.05 g/mol
Exact Mass213.01
IUPAC Name1,3-bis(2-chloroethyl)-1-nitrosourea
SMILESO=NN(CCCl)C(=O)NCCCl
InChIInChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)
InChIKeyDLGOEMSEDOSKAD-UHFFFAOYSA-N
XLogP1.16
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.05
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Urea, N'-(2-chloroethyl)-N-(2-fluoroethyl)-N-nitroso-
CID 83806
Urea, 1,1'-ethylenebis(3-(2-chloroethyl)-3-nitroso-
CID 148898
Urea, 1,1'-ethylenebis(3-(2-chloroethyl)-1-nitroso-
CID 148719
Urea, 1,1'-tetramethylenebis(3-(2-chloroethyl)-3-nitroso-
CID 100735
Chloroethylmethylnitrosourea
CID 101391
Urea, 1-(2-chloroethyl)-3-(2-fluoroethyl)-1-nitroso-
CID 203111
Urea, 1,1'-trimethylenebis(3-(2-chloroethyl)-1-nitroso-
CID 3049243
N'-(N-(2-chloroethyl)-N-nitroso)carbamoylcysteamine
CID 128985
Urea, N,N'-bis(2-chloropropyl)-N-nitroso-
CID 98270
[2-Chloroethyl-[(2-chloroethylamino)-oxomethyl]amino]-oxidoammonium
CID 59087767
N-(2-Chloroethyl)-N'-nitrosourea
CID 15461438
1,3-Bis(cloroethyl)-1-nitrosourea
CID 22339061

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-chloroethyl)-1-nitrosourea?
The IUPAC name of 1,3-bis(2-chloroethyl)-1-nitrosourea (CID 2578) is 1,3-bis(2-chloroethyl)-1-nitrosourea.
What is the SMILES notation for 1,3-bis(2-chloroethyl)-1-nitrosourea?
The canonical SMILES for 1,3-bis(2-chloroethyl)-1-nitrosourea is O=NN(CCCl)C(=O)NCCCl.
What is the InChIKey of 1,3-bis(2-chloroethyl)-1-nitrosourea?
The InChIKey is DLGOEMSEDOSKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11).
What are the key properties of 1,3-bis(2-chloroethyl)-1-nitrosourea?
1,3-bis(2-chloroethyl)-1-nitrosourea has a molecular weight of 214.05 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-chloroethyl)-1-nitrosourea is sourced from PubChem (CID 2578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).