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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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).