2-amino-2-[5-(carbonochloridoylamino)-1,3,3-trimethylcyclohexyl]acetyl chloride

C12H20Cl2N2O2 — CID 174797397

IUPAC2-amino-2-[5-(carbonochloridoylamino)-1,3,3-trimethylcyclohexyl]acetyl chloride
SMILESCC1(C)CC(NC(=O)Cl)CC(C)(C(N)C(=O)Cl)C1
InChIInChI=1S/C12H20Cl2N2O2/c1-11(2)4-7(16-10(14)18)5-12(3,6-11)8(15)9(13)17/h7-8H,4-6,15H2,1-3H3,(H,16,18)
InChIKeyYDRXRTHXGIRJOI-UHFFFAOYSA-N
MW295.21 g/mol
LogP2.61
Rot. Bonds3

About 2-amino-2-[5-(carbonochloridoylamino)-1,3,3-trimethylcyclohexyl]acetyl chloride

2-amino-2-[5-(carbonochloridoylamino)-1,3,3-trimethylcyclohexyl]acetyl chloride (PubChem CID 174797397) has the molecular formula C12H20Cl2N2O2 and a molecular weight of 295.21 g/mol. Its IUPAC name is 2-amino-2-[5-(carbonochloridoylamino)-1,3,3-trimethylcyclohexyl]acetyl chloride.

Molecular Properties

Compound Name2-amino-2-[5-(carbonochloridoylamino)-1,3,3-trimethylcyclohexyl]acetyl chloride
PubChem CID174797397
Molecular FormulaC12H20Cl2N2O2
Molecular Weight295.21 g/mol
Exact Mass294.09
IUPAC Name2-amino-2-[5-(carbonochloridoylamino)-1,3,3-trimethylcyclohexyl]acetyl chloride
SMILESCC1(C)CC(NC(=O)Cl)CC(C)(C(N)C(=O)Cl)C1
InChIInChI=1S/C12H20Cl2N2O2/c1-11(2)4-7(16-10(14)18)5-12(3,6-11)8(15)9(13)17/h7-8H,4-6,15H2,1-3H3,(H,16,18)
InChIKeyYDRXRTHXGIRJOI-UHFFFAOYSA-N
XLogP2.61
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-(carbonochloridoylamino)-1,3,3-trimethylcyclohexyl]acetyl chloride?
The IUPAC name of 2-amino-2-[5-(carbonochloridoylamino)-1,3,3-trimethylcyclohexyl]acetyl chloride (CID 174797397) is 2-amino-2-[5-(carbonochloridoylamino)-1,3,3-trimethylcyclohexyl]acetyl chloride.
What is the SMILES notation for 2-amino-2-[5-(carbonochloridoylamino)-1,3,3-trimethylcyclohexyl]acetyl chloride?
The canonical SMILES for 2-amino-2-[5-(carbonochloridoylamino)-1,3,3-trimethylcyclohexyl]acetyl chloride is CC1(C)CC(NC(=O)Cl)CC(C)(C(N)C(=O)Cl)C1.
What is the InChIKey of 2-amino-2-[5-(carbonochloridoylamino)-1,3,3-trimethylcyclohexyl]acetyl chloride?
The InChIKey is YDRXRTHXGIRJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Cl2N2O2/c1-11(2)4-7(16-10(14)18)5-12(3,6-11)8(15)9(13)17/h7-8H,4-6,15H2,1-3H3,(H,16,18).
What are the key properties of 2-amino-2-[5-(carbonochloridoylamino)-1,3,3-trimethylcyclohexyl]acetyl chloride?
2-amino-2-[5-(carbonochloridoylamino)-1,3,3-trimethylcyclohexyl]acetyl chloride has a molecular weight of 295.21 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-(carbonochloridoylamino)-1,3,3-trimethylcyclohexyl]acetyl chloride is sourced from PubChem (CID 174797397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).