1-(2-chloroethyl)-1-nitroso-3-[4-[(6-oxo-1H-purin-9-yl)methyl]phenyl]urea

C15H14ClN7O3 — CID 135478877

IUPAC1-(2-chloroethyl)-1-nitroso-3-[4-[(6-oxo-1H-purin-9-yl)methyl]phenyl]urea
SMILESO=NN(CCCl)C(=O)Nc1ccc(Cn2cnc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C15H14ClN7O3/c16-5-6-23(21-26)15(25)20-11-3-1-10(2-4-11)7-22-9-19-12-13(22)17-8-18-14(12)24/h1-4,8-9H,5-7H2,(H,20,25)(H,17,18,24)
InChIKeyUEMWMXXCCWULIY-UHFFFAOYSA-N
MW375.78 g/mol
LogP1.92
Rot. Bonds6

About 1-(2-chloroethyl)-1-nitroso-3-[4-[(6-oxo-1H-purin-9-yl)methyl]phenyl]urea

1-(2-chloroethyl)-1-nitroso-3-[4-[(6-oxo-1H-purin-9-yl)methyl]phenyl]urea (PubChem CID 135478877) has the molecular formula C15H14ClN7O3 and a molecular weight of 375.78 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-nitroso-3-[4-[(6-oxo-1H-purin-9-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-nitroso-3-[4-[(6-oxo-1H-purin-9-yl)methyl]phenyl]urea
PubChem CID135478877
Molecular FormulaC15H14ClN7O3
Molecular Weight375.78 g/mol
Exact Mass375.08
IUPAC Name1-(2-chloroethyl)-1-nitroso-3-[4-[(6-oxo-1H-purin-9-yl)methyl]phenyl]urea
SMILESO=NN(CCCl)C(=O)Nc1ccc(Cn2cnc3c(=O)[nH]cnc32)cc1
InChIInChI=1S/C15H14ClN7O3/c16-5-6-23(21-26)15(25)20-11-3-1-10(2-4-11)7-22-9-19-12-13(22)17-8-18-14(12)24/h1-4,8-9H,5-7H2,(H,20,25)(H,17,18,24)
InChIKeyUEMWMXXCCWULIY-UHFFFAOYSA-N
XLogP1.92
TPSA125.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-[(6-oxo-1H-purin-9-yl)methyl]phenyl]urea?
The IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-[4-[(6-oxo-1H-purin-9-yl)methyl]phenyl]urea (CID 135478877) is 1-(2-chloroethyl)-1-nitroso-3-[4-[(6-oxo-1H-purin-9-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-1-nitroso-3-[4-[(6-oxo-1H-purin-9-yl)methyl]phenyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-1-nitroso-3-[4-[(6-oxo-1H-purin-9-yl)methyl]phenyl]urea is O=NN(CCCl)C(=O)Nc1ccc(Cn2cnc3c(=O)[nH]cnc32)cc1.
What is the InChIKey of 1-(2-chloroethyl)-1-nitroso-3-[4-[(6-oxo-1H-purin-9-yl)methyl]phenyl]urea?
The InChIKey is UEMWMXXCCWULIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN7O3/c16-5-6-23(21-26)15(25)20-11-3-1-10(2-4-11)7-22-9-19-12-13(22)17-8-18-14(12)24/h1-4,8-9H,5-7H2,(H,20,25)(H,17,18,24).
What are the key properties of 1-(2-chloroethyl)-1-nitroso-3-[4-[(6-oxo-1H-purin-9-yl)methyl]phenyl]urea?
1-(2-chloroethyl)-1-nitroso-3-[4-[(6-oxo-1H-purin-9-yl)methyl]phenyl]urea has a molecular weight of 375.78 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-nitroso-3-[4-[(6-oxo-1H-purin-9-yl)methyl]phenyl]urea is sourced from PubChem (CID 135478877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).