2-[chloromethyl(nitrosomethyl)amino]-3H-pteridin-4-one

C8H7ClN6O2 — CID 141095350

IUPAC2-[chloromethyl(nitrosomethyl)amino]-3H-pteridin-4-one
SMILESO=NCN(CCl)c1nc2nccnc2c(=O)[nH]1
InChIInChI=1S/C8H7ClN6O2/c9-3-15(4-12-17)8-13-6-5(7(16)14-8)10-1-2-11-6/h1-2H,3-4H2,(H,11,13,14,16)
InChIKeyHSQRUXBMDQMGDT-UHFFFAOYSA-N
MW254.64 g/mol
LogP0.44
Rot. Bonds4

About 2-[chloromethyl(nitrosomethyl)amino]-3H-pteridin-4-one

2-[chloromethyl(nitrosomethyl)amino]-3H-pteridin-4-one (PubChem CID 141095350) has the molecular formula C8H7ClN6O2 and a molecular weight of 254.64 g/mol. Its IUPAC name is 2-[chloromethyl(nitrosomethyl)amino]-3H-pteridin-4-one.

Molecular Properties

Compound Name2-[chloromethyl(nitrosomethyl)amino]-3H-pteridin-4-one
PubChem CID141095350
Molecular FormulaC8H7ClN6O2
Molecular Weight254.64 g/mol
Exact Mass254.03
IUPAC Name2-[chloromethyl(nitrosomethyl)amino]-3H-pteridin-4-one
SMILESO=NCN(CCl)c1nc2nccnc2c(=O)[nH]1
InChIInChI=1S/C8H7ClN6O2/c9-3-15(4-12-17)8-13-6-5(7(16)14-8)10-1-2-11-6/h1-2H,3-4H2,(H,11,13,14,16)
InChIKeyHSQRUXBMDQMGDT-UHFFFAOYSA-N
XLogP0.44
TPSA104.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.64
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[chloromethyl(nitrosomethyl)amino]-3H-pteridin-4-one?
The IUPAC name of 2-[chloromethyl(nitrosomethyl)amino]-3H-pteridin-4-one (CID 141095350) is 2-[chloromethyl(nitrosomethyl)amino]-3H-pteridin-4-one.
What is the SMILES notation for 2-[chloromethyl(nitrosomethyl)amino]-3H-pteridin-4-one?
The canonical SMILES for 2-[chloromethyl(nitrosomethyl)amino]-3H-pteridin-4-one is O=NCN(CCl)c1nc2nccnc2c(=O)[nH]1.
What is the InChIKey of 2-[chloromethyl(nitrosomethyl)amino]-3H-pteridin-4-one?
The InChIKey is HSQRUXBMDQMGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN6O2/c9-3-15(4-12-17)8-13-6-5(7(16)14-8)10-1-2-11-6/h1-2H,3-4H2,(H,11,13,14,16).
What are the key properties of 2-[chloromethyl(nitrosomethyl)amino]-3H-pteridin-4-one?
2-[chloromethyl(nitrosomethyl)amino]-3H-pteridin-4-one has a molecular weight of 254.64 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloromethyl(nitrosomethyl)amino]-3H-pteridin-4-one is sourced from PubChem (CID 141095350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).