methyl N-(1-carbonochloridoylcyclohexyl)carbamate

C9H14ClNO3 — CID 88817700

IUPACmethyl N-(1-carbonochloridoylcyclohexyl)carbamate
SMILESCOC(=O)NC1(C(=O)Cl)CCCCC1
InChIInChI=1S/C9H14ClNO3/c1-14-8(13)11-9(7(10)12)5-3-2-4-6-9/h2-6H2,1H3,(H,11,13)
InChIKeyXWUHHRLQFDKPDG-UHFFFAOYSA-N
MW219.67 g/mol
LogP1.81
Rot. Bonds2

About methyl N-(1-carbonochloridoylcyclohexyl)carbamate

methyl N-(1-carbonochloridoylcyclohexyl)carbamate (PubChem CID 88817700) has the molecular formula C9H14ClNO3 and a molecular weight of 219.67 g/mol. Its IUPAC name is methyl N-(1-carbonochloridoylcyclohexyl)carbamate.

Molecular Properties

Compound Namemethyl N-(1-carbonochloridoylcyclohexyl)carbamate
PubChem CID88817700
Molecular FormulaC9H14ClNO3
Molecular Weight219.67 g/mol
Exact Mass219.07
IUPAC Namemethyl N-(1-carbonochloridoylcyclohexyl)carbamate
SMILESCOC(=O)NC1(C(=O)Cl)CCCCC1
InChIInChI=1S/C9H14ClNO3/c1-14-8(13)11-9(7(10)12)5-3-2-4-6-9/h2-6H2,1H3,(H,11,13)
InChIKeyXWUHHRLQFDKPDG-UHFFFAOYSA-N
XLogP1.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-(methoxycarbonylamino)cyclohexyl]carbamate
CID 19883846
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
methyl N-[1-(2-methylbutanoyl)cyclopentyl]carbamate
CID 130410398
tert-butyl N-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]cyclohexyl]carbamate
CID 174499135
1-(methylamino)cyclobutane-1-carbonyl chloride
CID 139476856
methyl N-[1-(aminomethyl)cyclohexyl]carbamate
CID 63765596
1-(ethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 24699851
methyl N-[[1-[(methoxycarbonylamino)methyl]cyclohexyl]methyl]carbamate
CID 19883848
tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate
CID 140895251
methyl 1-(ethylamino)cyclododecane-1-carboxylate
CID 60788037
1-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 7018136
methyl N-[[1-(hydroxymethyl)cyclohexyl]methyl]carbamate
CID 110292599

Frequently Asked Questions

What is the IUPAC name of methyl N-(1-carbonochloridoylcyclohexyl)carbamate?
The IUPAC name of methyl N-(1-carbonochloridoylcyclohexyl)carbamate (CID 88817700) is methyl N-(1-carbonochloridoylcyclohexyl)carbamate.
What is the SMILES notation for methyl N-(1-carbonochloridoylcyclohexyl)carbamate?
The canonical SMILES for methyl N-(1-carbonochloridoylcyclohexyl)carbamate is COC(=O)NC1(C(=O)Cl)CCCCC1.
What is the InChIKey of methyl N-(1-carbonochloridoylcyclohexyl)carbamate?
The InChIKey is XWUHHRLQFDKPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO3/c1-14-8(13)11-9(7(10)12)5-3-2-4-6-9/h2-6H2,1H3,(H,11,13).
What are the key properties of methyl N-(1-carbonochloridoylcyclohexyl)carbamate?
methyl N-(1-carbonochloridoylcyclohexyl)carbamate has a molecular weight of 219.67 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-carbonochloridoylcyclohexyl)carbamate is sourced from PubChem (CID 88817700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).