1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea

C9H16ClN3O3 — CID 4263270

IUPAC1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea
SMILESO=NN(CCCl)C(=O)NC1CCCC(O)C1
InChIInChI=1S/C9H16ClN3O3/c10-4-5-13(12-16)9(15)11-7-2-1-3-8(14)6-7/h7-8,14H,1-6H2,(H,11,15)
InChIKeyRLVBEHFQVMKVOD-UHFFFAOYSA-N
MW249.70 g/mol
LogP1.22
Rot. Bonds4

About 1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea

1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea (PubChem CID 4263270) has the molecular formula C9H16ClN3O3 and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea
PubChem CID4263270
Molecular FormulaC9H16ClN3O3
Molecular Weight249.70 g/mol
Exact Mass249.09
IUPAC Name1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea
SMILESO=NN(CCCl)C(=O)NC1CCCC(O)C1
InChIInChI=1S/C9H16ClN3O3/c10-4-5-13(12-16)9(15)11-7-2-1-3-8(14)6-7/h7-8,14H,1-6H2,(H,11,15)
InChIKeyRLVBEHFQVMKVOD-UHFFFAOYSA-N
XLogP1.22
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.22
H-Bond Donors ≤ 52
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)-3-(3-hydroxycyclohexyl)-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea (CID 4263270) is 1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea is O=NN(CCCl)C(=O)NC1CCCC(O)C1.
What is the InChIKey of 1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea?
The InChIKey is RLVBEHFQVMKVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O3/c10-4-5-13(12-16)9(15)11-7-2-1-3-8(14)6-7/h7-8,14H,1-6H2,(H,11,15).
What are the key properties of 1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea?
1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea has a molecular weight of 249.70 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea is sourced from PubChem (CID 4263270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).