1-(2-chloroethyl)-1-nitroso-3-prop-2-enyl-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea

C11H18ClN3O6 — CID 57154919

IUPAC1-(2-chloroethyl)-1-nitroso-3-prop-2-enyl-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea
SMILESC=CCN(C(=O)N(CCCl)N=O)[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H18ClN3O6/c1-2-4-14(11(19)15(13-20)5-3-12)10-9(18)8(17)7(16)6-21-10/h2,7-10,16-18H,1,3-6H2/t7-,8-,9+,10-/m1/s1
InChIKeyNWHBEOZVNMELBC-DOLQZWNJSA-N
MW323.73 g/mol
LogP-0.74
Rot. Bonds6

About 1-(2-chloroethyl)-1-nitroso-3-prop-2-enyl-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea

1-(2-chloroethyl)-1-nitroso-3-prop-2-enyl-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea (PubChem CID 57154919) has the molecular formula C11H18ClN3O6 and a molecular weight of 323.73 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-nitroso-3-prop-2-enyl-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-nitroso-3-prop-2-enyl-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea
PubChem CID57154919
Molecular FormulaC11H18ClN3O6
Molecular Weight323.73 g/mol
Exact Mass323.09
IUPAC Name1-(2-chloroethyl)-1-nitroso-3-prop-2-enyl-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea
SMILESC=CCN(C(=O)N(CCCl)N=O)[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C11H18ClN3O6/c1-2-4-14(11(19)15(13-20)5-3-12)10-9(18)8(17)7(16)6-21-10/h2,7-10,16-18H,1,3-6H2/t7-,8-,9+,10-/m1/s1
InChIKeyNWHBEOZVNMELBC-DOLQZWNJSA-N
XLogP-0.74
TPSA122.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.73
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enyl-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea?
The IUPAC name of 1-(2-chloroethyl)-1-nitroso-3-prop-2-enyl-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea (CID 57154919) is 1-(2-chloroethyl)-1-nitroso-3-prop-2-enyl-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-1-nitroso-3-prop-2-enyl-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea?
The canonical SMILES for 1-(2-chloroethyl)-1-nitroso-3-prop-2-enyl-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea is C=CCN(C(=O)N(CCCl)N=O)[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-(2-chloroethyl)-1-nitroso-3-prop-2-enyl-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea?
The InChIKey is NWHBEOZVNMELBC-DOLQZWNJSA-N. The full InChI is InChI=1S/C11H18ClN3O6/c1-2-4-14(11(19)15(13-20)5-3-12)10-9(18)8(17)7(16)6-21-10/h2,7-10,16-18H,1,3-6H2/t7-,8-,9+,10-/m1/s1.
What are the key properties of 1-(2-chloroethyl)-1-nitroso-3-prop-2-enyl-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea?
1-(2-chloroethyl)-1-nitroso-3-prop-2-enyl-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea has a molecular weight of 323.73 g/mol, XLogP of -0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-nitroso-3-prop-2-enyl-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea is sourced from PubChem (CID 57154919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).