1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

C9H16ClN3O7 — CID 54557297

IUPAC1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
SMILESO=NN(CCCl)C(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16ClN3O7/c10-1-2-13(12-19)9(18)11-8-7(17)6(16)5(15)4(3-14)20-8/h4-8,14-17H,1-3H2,(H,11,18)/t4-,5+,6+,7-,8-/m1/s1
InChIKeyZOBLZIKVIHJGRN-DWOUCZDBSA-N
MW313.69 g/mol
LogP-2.28
Rot. Bonds5

About 1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (PubChem CID 54557297) has the molecular formula C9H16ClN3O7 and a molecular weight of 313.69 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
PubChem CID54557297
Molecular FormulaC9H16ClN3O7
Molecular Weight313.69 g/mol
Exact Mass313.07
IUPAC Name1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
SMILESO=NN(CCCl)C(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16ClN3O7/c10-1-2-13(12-19)9(18)11-8-7(17)6(16)5(15)4(3-14)20-8/h4-8,14-17H,1-3H2,(H,11,18)/t4-,5+,6+,7-,8-/m1/s1
InChIKeyZOBLZIKVIHJGRN-DWOUCZDBSA-N
XLogP-2.28
TPSA151.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.69
LogP ≤ 5-2.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (CID 54557297) is 1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The canonical SMILES for 1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is O=NN(CCCl)C(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
The InChIKey is ZOBLZIKVIHJGRN-DWOUCZDBSA-N. The full InChI is InChI=1S/C9H16ClN3O7/c10-1-2-13(12-19)9(18)11-8-7(17)6(16)5(15)4(3-14)20-8/h4-8,14-17H,1-3H2,(H,11,18)/t4-,5+,6+,7-,8-/m1/s1.
What are the key properties of 1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?
1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea has a molecular weight of 313.69 g/mol, XLogP of -2.28, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is sourced from PubChem (CID 54557297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).