1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea

C8H12ClN5O2 — CID 14374013

IUPAC1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea
SMILESO=NN(CCCl)C(=O)NCCn1ccnc1
InChIInChI=1S/C8H12ClN5O2/c9-1-4-14(12-16)8(15)11-3-6-13-5-2-10-7-13/h2,5,7H,1,3-4,6H2,(H,11,15)
InChIKeyXRIXPFNXKKJDLC-UHFFFAOYSA-N
MW245.67 g/mol
LogP0.81
Rot. Bonds6

About 1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea

1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea (PubChem CID 14374013) has the molecular formula C8H12ClN5O2 and a molecular weight of 245.67 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea
PubChem CID14374013
Molecular FormulaC8H12ClN5O2
Molecular Weight245.67 g/mol
Exact Mass245.07
IUPAC Name1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea
SMILESO=NN(CCCl)C(=O)NCCn1ccnc1
InChIInChI=1S/C8H12ClN5O2/c9-1-4-14(12-16)8(15)11-3-6-13-5-2-10-7-13/h2,5,7H,1,3-4,6H2,(H,11,15)
InChIKeyXRIXPFNXKKJDLC-UHFFFAOYSA-N
XLogP0.81
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[carboxymethyl(2-imidazol-1-ylethylcarbamoyl)amino]acetic acid
CID 63646315
2-imidazol-1-ylethylurea
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1-(2-imidazol-1-ylethyl)-3-methylurea
CID 58988197
3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea
CID 3049243
2-hydroxy-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
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2-bromo-N-(2-imidazol-1-ylethyl)propanamide
CID 82108600
1-carbamoyl-1,3-bis(3-imidazol-1-ylpropyl)urea
CID 164606173
N-(2-imidazol-1-ylethyl)-2-methoxyacetamide
CID 60724975
3-amino-N-(2-imidazol-1-ylethyl)-3-sulfanylidenepropanamide
CID 61460885
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CID 61325537
4-chloro-N-(2-imidazol-1-ylethyl)benzamide
CID 47019718

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea (CID 14374013) is 1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea is O=NN(CCCl)C(=O)NCCn1ccnc1.
What is the InChIKey of 1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea?
The InChIKey is XRIXPFNXKKJDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN5O2/c9-1-4-14(12-16)8(15)11-3-6-13-5-2-10-7-13/h2,5,7H,1,3-4,6H2,(H,11,15).
What are the key properties of 1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea?
1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea has a molecular weight of 245.67 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea is sourced from PubChem (CID 14374013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).