1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride

C13H16Cl2N4O3 — CID 21483611

IUPAC1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride
SMILESCl.O.O=NN(CCCl)C(=O)NCc1ccc2ccccc2n1
InChIInChI=1S/C13H13ClN4O2.ClH.H2O/c14-7-8-18(17-20)13(19)15-9-11-6-5-10-3-1-2-4-12(10)16-11;;/h1-6H,7-9H2,(H,15,19);1H;1H2
InChIKeyUWDQZCZGLMNEKJ-UHFFFAOYSA-N
MW347.20 g/mol
LogP2.26
Rot. Bonds5

About 1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride

1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride (PubChem CID 21483611) has the molecular formula C13H16Cl2N4O3 and a molecular weight of 347.20 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride
PubChem CID21483611
Molecular FormulaC13H16Cl2N4O3
Molecular Weight347.20 g/mol
Exact Mass346.06
IUPAC Name1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride
SMILESCl.O.O=NN(CCCl)C(=O)NCc1ccc2ccccc2n1
InChIInChI=1S/C13H13ClN4O2.ClH.H2O/c14-7-8-18(17-20)13(19)15-9-11-6-5-10-3-1-2-4-12(10)16-11;;/h1-6H,7-9H2,(H,15,19);1H;1H2
InChIKeyUWDQZCZGLMNEKJ-UHFFFAOYSA-N
XLogP2.26
TPSA106.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride?
The IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride (CID 21483611) is 1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride.
What is the SMILES notation for 1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride?
The canonical SMILES for 1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride is Cl.O.O=NN(CCCl)C(=O)NCc1ccc2ccccc2n1.
What is the InChIKey of 1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride?
The InChIKey is UWDQZCZGLMNEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2.ClH.H2O/c14-7-8-18(17-20)13(19)15-9-11-6-5-10-3-1-2-4-12(10)16-11;;/h1-6H,7-9H2,(H,15,19);1H;1H2.
What are the key properties of 1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride?
1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride has a molecular weight of 347.20 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-nitroso-3-(quinolin-2-ylmethyl)urea;hydrate;hydrochloride is sourced from PubChem (CID 21483611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).