4-amino-2-bromocyclohexan-1-one

C6H10BrNO — CID 25005734

IUPAC4-amino-2-bromocyclohexan-1-one
SMILESNC1CCC(=O)C(Br)C1
InChIInChI=1S/C6H10BrNO/c7-5-3-4(8)1-2-6(5)9/h4-5H,1-3,8H2
InChIKeyGHFBIKLFXROSAE-UHFFFAOYSA-N
MW192.06 g/mol
LogP0.83
Rot. Bonds

About 4-amino-2-bromocyclohexan-1-one

4-amino-2-bromocyclohexan-1-one (PubChem CID 25005734) has the molecular formula C6H10BrNO and a molecular weight of 192.06 g/mol. Its IUPAC name is 4-amino-2-bromocyclohexan-1-one.

Molecular Properties

Compound Name4-amino-2-bromocyclohexan-1-one
PubChem CID25005734
Molecular FormulaC6H10BrNO
Molecular Weight192.06 g/mol
Exact Mass190.99
IUPAC Name4-amino-2-bromocyclohexan-1-one
SMILESNC1CCC(=O)C(Br)C1
InChIInChI=1S/C6H10BrNO/c7-5-3-4(8)1-2-6(5)9/h4-5H,1-3,8H2
InChIKeyGHFBIKLFXROSAE-UHFFFAOYSA-N
XLogP0.83
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.06
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 15109329
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CID 87877193
3-bromooxan-4-one
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CID 47002940
(5S)-5-aminopiperidin-2-one;hydrochloride
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CID 59449516

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromocyclohexan-1-one?
The IUPAC name of 4-amino-2-bromocyclohexan-1-one (CID 25005734) is 4-amino-2-bromocyclohexan-1-one.
What is the SMILES notation for 4-amino-2-bromocyclohexan-1-one?
The canonical SMILES for 4-amino-2-bromocyclohexan-1-one is NC1CCC(=O)C(Br)C1.
What is the InChIKey of 4-amino-2-bromocyclohexan-1-one?
The InChIKey is GHFBIKLFXROSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO/c7-5-3-4(8)1-2-6(5)9/h4-5H,1-3,8H2.
What are the key properties of 4-amino-2-bromocyclohexan-1-one?
4-amino-2-bromocyclohexan-1-one has a molecular weight of 192.06 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromocyclohexan-1-one is sourced from PubChem (CID 25005734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).