2-chlorobutan-2-yl N-(oxomethylidene)carbamate

C6H8ClNO3 — CID 71444585

IUPAC2-chlorobutan-2-yl N-(oxomethylidene)carbamate
SMILESCCC(C)(Cl)OC(=O)N=C=O
InChIInChI=1S/C6H8ClNO3/c1-3-6(2,7)11-5(10)8-4-9/h3H2,1-2H3
InChIKeyPHKCMLBPMBERIC-UHFFFAOYSA-N
MW177.59 g/mol
LogP1.82
Rot. Bonds2

About 2-chlorobutan-2-yl N-(oxomethylidene)carbamate

2-chlorobutan-2-yl N-(oxomethylidene)carbamate (PubChem CID 71444585) has the molecular formula C6H8ClNO3 and a molecular weight of 177.59 g/mol. Its IUPAC name is 2-chlorobutan-2-yl N-(oxomethylidene)carbamate.

Molecular Properties

Compound Name2-chlorobutan-2-yl N-(oxomethylidene)carbamate
PubChem CID71444585
Molecular FormulaC6H8ClNO3
Molecular Weight177.59 g/mol
Exact Mass177.02
IUPAC Name2-chlorobutan-2-yl N-(oxomethylidene)carbamate
SMILESCCC(C)(Cl)OC(=O)N=C=O
InChIInChI=1S/C6H8ClNO3/c1-3-6(2,7)11-5(10)8-4-9/h3H2,1-2H3
InChIKeyPHKCMLBPMBERIC-UHFFFAOYSA-N
XLogP1.82
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.59
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropyl N-(oxomethylidene)carbamate
CID 22163539
1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate
CID 57189263
2-methylbutan-2-yloxy-N-(oxomethylidene)phosphonamidic acid
CID 54058298
2,2-dichloropropyl carbamate
CID 146611343
butan-2-one;bis(2,2-dimethylpropane)
CID 162008029
3-ethylpentan-3-yl (NE)-N-(3-ethylpentan-3-yloxycarbonylimino)carbamate
CID 53343094
2-methylbutan-2-yl carbonochloridate
CID 15051328
tert-butyl 2-(chloromethyl)-2-methylbutanoate
CID 158378960
[(2R)-1,1,1-trichloro-2-methylpent-4-yn-2-yl] carbamate
CID 95562042
(1-isocyanato-1-prop-2-enoyloxypropyl) prop-2-enoate
CID 87270887
1,2-dichloropropan-2-yl hydrogen carbonate
CID 88841599
methylimino(oxo)methane;2-methylpropan-2-ol
CID 91600333

Frequently Asked Questions

What is the IUPAC name of 2-chlorobutan-2-yl N-(oxomethylidene)carbamate?
The IUPAC name of 2-chlorobutan-2-yl N-(oxomethylidene)carbamate (CID 71444585) is 2-chlorobutan-2-yl N-(oxomethylidene)carbamate.
What is the SMILES notation for 2-chlorobutan-2-yl N-(oxomethylidene)carbamate?
The canonical SMILES for 2-chlorobutan-2-yl N-(oxomethylidene)carbamate is CCC(C)(Cl)OC(=O)N=C=O.
What is the InChIKey of 2-chlorobutan-2-yl N-(oxomethylidene)carbamate?
The InChIKey is PHKCMLBPMBERIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO3/c1-3-6(2,7)11-5(10)8-4-9/h3H2,1-2H3.
What are the key properties of 2-chlorobutan-2-yl N-(oxomethylidene)carbamate?
2-chlorobutan-2-yl N-(oxomethylidene)carbamate has a molecular weight of 177.59 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobutan-2-yl N-(oxomethylidene)carbamate is sourced from PubChem (CID 71444585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).