carbamic acid;2,2,2-tribromoethylcyclohexane

C9H16Br3NO2 — CID 70540306

IUPACcarbamic acid;2,2,2-tribromoethylcyclohexane
SMILESBrC(Br)(Br)CC1CCCCC1.NC(=O)O
InChIInChI=1S/C8H13Br3.CH3NO2/c9-8(10,11)6-7-4-2-1-3-5-7;2-1(3)4/h7H,1-6H2;2H2,(H,3,4)
InChIKeyHRMALBZIEKDLSK-UHFFFAOYSA-N
MW409.94 g/mol
LogP4.42
Rot. Bonds1

About carbamic acid;2,2,2-tribromoethylcyclohexane

carbamic acid;2,2,2-tribromoethylcyclohexane (PubChem CID 70540306) has the molecular formula C9H16Br3NO2 and a molecular weight of 409.94 g/mol. Its IUPAC name is carbamic acid;2,2,2-tribromoethylcyclohexane.

Molecular Properties

Compound Namecarbamic acid;2,2,2-tribromoethylcyclohexane
PubChem CID70540306
Molecular FormulaC9H16Br3NO2
Molecular Weight409.94 g/mol
Exact Mass406.87
IUPAC Namecarbamic acid;2,2,2-tribromoethylcyclohexane
SMILESBrC(Br)(Br)CC1CCCCC1.NC(=O)O
InChIInChI=1S/C8H13Br3.CH3NO2/c9-8(10,11)6-7-4-2-1-3-5-7;2-1(3)4/h7H,1-6H2;2H2,(H,3,4)
InChIKeyHRMALBZIEKDLSK-UHFFFAOYSA-N
XLogP4.42
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-(cyclohexylmethyl)-2,3,3,3-tetrafluoropropanoic acid
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CID 106487425
4-cyclohexyl-2-oxobutanamide
CID 69253318
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;carbamic acid
CID 174429341
2-(cyclopentylmethyl)-2,3,3,3-tetrafluoropropanoic acid
CID 115036499
18-cyclohexyloctadecanamide
CID 70490920
3-cyclohexylpropanamide;ethane;methanamine
CID 178116013
2-amino-1-cyclohexylpropan-2-ol
CID 57094409
2-bromo-3-cyclopentyl-2-fluoro-1-phenylpropan-1-one
CID 135075009

Frequently Asked Questions

What is the IUPAC name of carbamic acid;2,2,2-tribromoethylcyclohexane?
The IUPAC name of carbamic acid;2,2,2-tribromoethylcyclohexane (CID 70540306) is carbamic acid;2,2,2-tribromoethylcyclohexane.
What is the SMILES notation for carbamic acid;2,2,2-tribromoethylcyclohexane?
The canonical SMILES for carbamic acid;2,2,2-tribromoethylcyclohexane is BrC(Br)(Br)CC1CCCCC1.NC(=O)O.
What is the InChIKey of carbamic acid;2,2,2-tribromoethylcyclohexane?
The InChIKey is HRMALBZIEKDLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Br3.CH3NO2/c9-8(10,11)6-7-4-2-1-3-5-7;2-1(3)4/h7H,1-6H2;2H2,(H,3,4).
What are the key properties of carbamic acid;2,2,2-tribromoethylcyclohexane?
carbamic acid;2,2,2-tribromoethylcyclohexane has a molecular weight of 409.94 g/mol, XLogP of 4.42, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;2,2,2-tribromoethylcyclohexane is sourced from PubChem (CID 70540306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).