1-(2-chloroethyl)-3-[1-(dimethylamino)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-1-nitrosourea

C9H19ClN4O4 — CID 10401535

IUPAC1-(2-chloroethyl)-3-[1-(dimethylamino)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-1-nitrosourea
SMILESCN(C)CC(CO)(CO)NC(=O)N(CCCl)N=O
InChIInChI=1S/C9H19ClN4O4/c1-13(2)5-9(6-15,7-16)11-8(17)14(12-18)4-3-10/h15-16H,3-7H2,1-2H3,(H,11,17)
InChIKeyDXFFUEJOKARSON-UHFFFAOYSA-N
MW282.73 g/mol
LogP-0.80
Rot. Bonds8

About 1-(2-chloroethyl)-3-[1-(dimethylamino)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-1-nitrosourea

1-(2-chloroethyl)-3-[1-(dimethylamino)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-1-nitrosourea (PubChem CID 10401535) has the molecular formula C9H19ClN4O4 and a molecular weight of 282.73 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[1-(dimethylamino)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[1-(dimethylamino)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-1-nitrosourea
PubChem CID10401535
Molecular FormulaC9H19ClN4O4
Molecular Weight282.73 g/mol
Exact Mass282.11
IUPAC Name1-(2-chloroethyl)-3-[1-(dimethylamino)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-1-nitrosourea
SMILESCN(C)CC(CO)(CO)NC(=O)N(CCCl)N=O
InChIInChI=1S/C9H19ClN4O4/c1-13(2)5-9(6-15,7-16)11-8(17)14(12-18)4-3-10/h15-16H,3-7H2,1-2H3,(H,11,17)
InChIKeyDXFFUEJOKARSON-UHFFFAOYSA-N
XLogP-0.80
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea
CID 20502285
1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea
CID 71334036
1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 54557297
3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea
CID 3049243
1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea
CID 3021905
N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4-methylpentanamide
CID 13361545
3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea
CID 87233521
N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide
CID 13361543
acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea
CID 23621334
1-(2-chloroethyl)-3-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-nitrosourea;hydrochloride
CID 21483639
3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea
CID 98050008
[6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid
CID 19391839

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[1-(dimethylamino)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-1-nitrosourea?
The IUPAC name of 1-(2-chloroethyl)-3-[1-(dimethylamino)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-1-nitrosourea (CID 10401535) is 1-(2-chloroethyl)-3-[1-(dimethylamino)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-1-nitrosourea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[1-(dimethylamino)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-1-nitrosourea?
The canonical SMILES for 1-(2-chloroethyl)-3-[1-(dimethylamino)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-1-nitrosourea is CN(C)CC(CO)(CO)NC(=O)N(CCCl)N=O.
What is the InChIKey of 1-(2-chloroethyl)-3-[1-(dimethylamino)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-1-nitrosourea?
The InChIKey is DXFFUEJOKARSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClN4O4/c1-13(2)5-9(6-15,7-16)11-8(17)14(12-18)4-3-10/h15-16H,3-7H2,1-2H3,(H,11,17).
What are the key properties of 1-(2-chloroethyl)-3-[1-(dimethylamino)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-1-nitrosourea?
1-(2-chloroethyl)-3-[1-(dimethylamino)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-1-nitrosourea has a molecular weight of 282.73 g/mol, XLogP of -0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[1-(dimethylamino)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-1-nitrosourea is sourced from PubChem (CID 10401535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).