1-(2-chloroethyl)-1-nitroso-3,3-bis(1,2,2,3-tetrahydroxycyclopentyl)urea

C13H22ClN3O10 — CID 139949490

IUPAC1-(2-chloroethyl)-1-nitroso-3,3-bis(1,2,2,3-tetrahydroxycyclopentyl)urea
SMILESO=NN(CCCl)C(=O)N(C1(O)CCC(O)C1(O)O)C1(O)CCC(O)C1(O)O
InChIInChI=1S/C13H22ClN3O10/c14-5-6-16(15-27)9(20)17(10(21)3-1-7(18)12(10,23)24)11(22)4-2-8(19)13(11,25)26/h7-8,18-19,21-26H,1-6H2
InChIKeyBNIZKKAIOITPRE-UHFFFAOYSA-N
MW415.78 g/mol
LogP-3.32
Rot. Bonds5

About 1-(2-chloroethyl)-1-nitroso-3,3-bis(1,2,2,3-tetrahydroxycyclopentyl)urea

1-(2-chloroethyl)-1-nitroso-3,3-bis(1,2,2,3-tetrahydroxycyclopentyl)urea (PubChem CID 139949490) has the molecular formula C13H22ClN3O10 and a molecular weight of 415.78 g/mol. Its IUPAC name is 1-(2-chloroethyl)-1-nitroso-3,3-bis(1,2,2,3-tetrahydroxycyclopentyl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-1-nitroso-3,3-bis(1,2,2,3-tetrahydroxycyclopentyl)urea
PubChem CID139949490
Molecular FormulaC13H22ClN3O10
Molecular Weight415.78 g/mol
Exact Mass415.10
IUPAC Name1-(2-chloroethyl)-1-nitroso-3,3-bis(1,2,2,3-tetrahydroxycyclopentyl)urea
SMILESO=NN(CCCl)C(=O)N(C1(O)CCC(O)C1(O)O)C1(O)CCC(O)C1(O)O
InChIInChI=1S/C13H22ClN3O10/c14-5-6-16(15-27)9(20)17(10(21)3-1-7(18)12(10,23)24)11(22)4-2-8(19)13(11,25)26/h7-8,18-19,21-26H,1-6H2
InChIKeyBNIZKKAIOITPRE-UHFFFAOYSA-N
XLogP-3.32
TPSA214.82 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500415.78
LogP ≤ 5-3.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2-chloroethyl)-1-nitroso-3,3-bis(1,2,2,3-tetrahydroxycyclopentyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[2-chloroethyl(nitroso)carbamoyl]-N-cyclohexylacetamide
CID 11779004
CID 23277591
CID 23277591
3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea
CID 98050008
1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea
CID 4263270
1-butyl-3-(2-chloroethyl)-3-nitroso-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 57306277
1-(2-chloroethyl)-3-ethyl-1-nitroso-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 13092720
1-(2-chloroethyl)-1-nitroso-3-pentyl-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 54066352
1-(2-chloroethyl)-1-nitroso-3-pentyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 57203557
acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea
CID 23621334
1-(2-chloroethyl)-1-nitroso-3-prop-2-enyl-3-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]urea
CID 57154919
1-[(3R,4R,5R,6S)-6-butan-2-yloxy-3,4,5-trihydroxyoxan-3-yl]-3-(2-chloroethyl)-1-(2-methylpropyl)-3-nitrosourea
CID 18602954
1-butyl-3-(2-chloroethyl)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-nitrosourea
CID 13092722

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-1-nitroso-3,3-bis(1,2,2,3-tetrahydroxycyclopentyl)urea?
The IUPAC name of 1-(2-chloroethyl)-1-nitroso-3,3-bis(1,2,2,3-tetrahydroxycyclopentyl)urea (CID 139949490) is 1-(2-chloroethyl)-1-nitroso-3,3-bis(1,2,2,3-tetrahydroxycyclopentyl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-1-nitroso-3,3-bis(1,2,2,3-tetrahydroxycyclopentyl)urea?
The canonical SMILES for 1-(2-chloroethyl)-1-nitroso-3,3-bis(1,2,2,3-tetrahydroxycyclopentyl)urea is O=NN(CCCl)C(=O)N(C1(O)CCC(O)C1(O)O)C1(O)CCC(O)C1(O)O.
What is the InChIKey of 1-(2-chloroethyl)-1-nitroso-3,3-bis(1,2,2,3-tetrahydroxycyclopentyl)urea?
The InChIKey is BNIZKKAIOITPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O10/c14-5-6-16(15-27)9(20)17(10(21)3-1-7(18)12(10,23)24)11(22)4-2-8(19)13(11,25)26/h7-8,18-19,21-26H,1-6H2.
What are the key properties of 1-(2-chloroethyl)-1-nitroso-3,3-bis(1,2,2,3-tetrahydroxycyclopentyl)urea?
1-(2-chloroethyl)-1-nitroso-3,3-bis(1,2,2,3-tetrahydroxycyclopentyl)urea has a molecular weight of 415.78 g/mol, XLogP of -3.32, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-1-nitroso-3,3-bis(1,2,2,3-tetrahydroxycyclopentyl)urea is sourced from PubChem (CID 139949490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).