acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea

C12H22ClN3O5 — CID 23621334

IUPACacetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea
SMILESCC(=O)O.O=NN(CCCl)C(=O)NCC1CCC(O)CC1
InChIInChI=1S/C10H18ClN3O3.C2H4O2/c11-5-6-14(13-17)10(16)12-7-8-1-3-9(15)4-2-8;1-2(3)4/h8-9,15H,1-7H2,(H,12,16);1H3,(H,3,4)
InChIKeyNOINECIULMLOGP-UHFFFAOYSA-N
MW323.78 g/mol
LogP1.56
Rot. Bonds5

About acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea

acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea (PubChem CID 23621334) has the molecular formula C12H22ClN3O5 and a molecular weight of 323.78 g/mol. Its IUPAC name is acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea.

Molecular Properties

Compound Nameacetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea
PubChem CID23621334
Molecular FormulaC12H22ClN3O5
Molecular Weight323.78 g/mol
Exact Mass323.12
IUPAC Nameacetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea
SMILESCC(=O)O.O=NN(CCCl)C(=O)NCC1CCC(O)CC1
InChIInChI=1S/C10H18ClN3O3.C2H4O2/c11-5-6-14(13-17)10(16)12-7-8-1-3-9(15)4-2-8;1-2(3)4/h8-9,15H,1-7H2,(H,12,16);1H3,(H,3,4)
InChIKeyNOINECIULMLOGP-UHFFFAOYSA-N
XLogP1.56
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-hydroxycyclohexyl)-1-nitrosourea
CID 4263270
3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea
CID 98050008
N-[(4-hydroxycyclohexyl)methyl]-3-methylbut-2-enamide
CID 106123870
1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea
CID 71334036
N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-methylpentanamide
CID 13361543
2-[cyclopropylmethylcarbamoyl(methyl)amino]acetic acid
CID 43135716
3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea
CID 3049243
2-[cyclopropylmethylcarbamoyl(2-methoxyethyl)amino]acetic acid
CID 79269872
N-[(4-hydroxycyclohexyl)methyl]-1-methylcyclopentane-1-carboxamide
CID 114146551
1-(2-chloroethyl)-3-[(2S,3R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-1-nitrosourea
CID 14280436
1-(2-chloroethyl)-3-[hydroxy-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea
CID 22808148
1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea
CID 3021905

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea?
The IUPAC name of acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea (CID 23621334) is acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea.
What is the SMILES notation for acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea?
The canonical SMILES for acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea is CC(=O)O.O=NN(CCCl)C(=O)NCC1CCC(O)CC1.
What is the InChIKey of acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea?
The InChIKey is NOINECIULMLOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN3O3.C2H4O2/c11-5-6-14(13-17)10(16)12-7-8-1-3-9(15)4-2-8;1-2(3)4/h8-9,15H,1-7H2,(H,12,16);1H3,(H,3,4).
What are the key properties of acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea?
acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea has a molecular weight of 323.78 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(2-chloroethyl)-3-[(4-hydroxycyclohexyl)methyl]-1-nitrosourea is sourced from PubChem (CID 23621334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).