3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea

C9H16Cl2N6O4 — CID 3049243

IUPAC3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea
SMILESO=NN(CCCN(N=O)C(=O)NCCCl)C(=O)NCCCl
InChIInChI=1S/C9H16Cl2N6O4/c10-2-4-12-8(18)16(14-20)6-1-7-17(15-21)9(19)13-5-3-11/h1-7H2,(H,12,18)(H,13,19)
InChIKeyKJTVVNPSXOCXBG-UHFFFAOYSA-N
MW343.17 g/mol
LogP1.24
Rot. Bonds10

About 3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea

3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea (PubChem CID 3049243) has the molecular formula C9H16Cl2N6O4 and a molecular weight of 343.17 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea
PubChem CID3049243
Molecular FormulaC9H16Cl2N6O4
Molecular Weight343.17 g/mol
Exact Mass342.06
IUPAC Name3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea
SMILESO=NN(CCCN(N=O)C(=O)NCCCl)C(=O)NCCCl
InChIInChI=1S/C9H16Cl2N6O4/c10-2-4-12-8(18)16(14-20)6-1-7-17(15-21)9(19)13-5-3-11/h1-7H2,(H,12,18)(H,13,19)
InChIKeyKJTVVNPSXOCXBG-UHFFFAOYSA-N
XLogP1.24
TPSA123.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea?
The IUPAC name of 3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea (CID 3049243) is 3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea.
What is the SMILES notation for 3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea?
The canonical SMILES for 3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea is O=NN(CCCN(N=O)C(=O)NCCCl)C(=O)NCCCl.
What is the InChIKey of 3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea?
The InChIKey is KJTVVNPSXOCXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl2N6O4/c10-2-4-12-8(18)16(14-20)6-1-7-17(15-21)9(19)13-5-3-11/h1-7H2,(H,12,18)(H,13,19).
What are the key properties of 3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea?
3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea has a molecular weight of 343.17 g/mol, XLogP of 1.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea is sourced from PubChem (CID 3049243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).