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

C5H9Cl2N3O2 — CID 22339061

IUPAC1,3-bis(1-chloroethyl)-1-nitrosourea
SMILESCC(Cl)NC(=O)N(N=O)C(C)Cl
InChIInChI=1S/C5H9Cl2N3O2/c1-3(6)8-5(11)10(9-12)4(2)7/h3-4H,1-2H3,(H,8,11)
InChIKeyMEWGGUBSIMODPK-UHFFFAOYSA-N
MW214.05 g/mol
LogP1.85
Rot. Bonds3

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

1,3-bis(1-chloroethyl)-1-nitrosourea (PubChem CID 22339061) has the molecular formula C5H9Cl2N3O2 and a molecular weight of 214.05 g/mol. Its IUPAC name is 1,3-bis(1-chloroethyl)-1-nitrosourea.

Molecular Properties

Compound Name1,3-bis(1-chloroethyl)-1-nitrosourea
PubChem CID22339061
Molecular FormulaC5H9Cl2N3O2
Molecular Weight214.05 g/mol
Exact Mass213.01
IUPAC Name1,3-bis(1-chloroethyl)-1-nitrosourea
SMILESCC(Cl)NC(=O)N(N=O)C(C)Cl
InChIInChI=1S/C5H9Cl2N3O2/c1-3(6)8-5(11)10(9-12)4(2)7/h3-4H,1-2H3,(H,8,11)
InChIKeyMEWGGUBSIMODPK-UHFFFAOYSA-N
XLogP1.85
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.05
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-bis(1-chloroethyl)-1-nitrosourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-chloroethyl)-1-nitrosourea?
The IUPAC name of 1,3-bis(1-chloroethyl)-1-nitrosourea (CID 22339061) is 1,3-bis(1-chloroethyl)-1-nitrosourea.
What is the SMILES notation for 1,3-bis(1-chloroethyl)-1-nitrosourea?
The canonical SMILES for 1,3-bis(1-chloroethyl)-1-nitrosourea is CC(Cl)NC(=O)N(N=O)C(C)Cl.
What is the InChIKey of 1,3-bis(1-chloroethyl)-1-nitrosourea?
The InChIKey is MEWGGUBSIMODPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl2N3O2/c1-3(6)8-5(11)10(9-12)4(2)7/h3-4H,1-2H3,(H,8,11).
What are the key properties of 1,3-bis(1-chloroethyl)-1-nitrosourea?
1,3-bis(1-chloroethyl)-1-nitrosourea has a molecular weight of 214.05 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-chloroethyl)-1-nitrosourea is sourced from PubChem (CID 22339061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).