cis-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide

C7H10BrNO2 — CID 7335685

IUPACcis-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide
SMILESNC(=O)[C@@H]1CCC[C@H](Br)C1=O
InChIInChI=1S/C7H10BrNO2/c8-5-3-1-2-4(6(5)10)7(9)11/h4-5H,1-3H2,(H2,9,11)/t4-,5+/m1/s1
InChIKeyTXFDMCPBDPAULJ-UHNVWZDZSA-N
MW220.07 g/mol
LogP0.60
Rot. Bonds1

About cis-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide

cis-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide (PubChem CID 7335685) has the molecular formula C7H10BrNO2 and a molecular weight of 220.07 g/mol. Its IUPAC name is cis-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide
PubChem CID7335685
Molecular FormulaC7H10BrNO2
Molecular Weight220.07 g/mol
Exact Mass218.99
IUPAC Namecis-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide
SMILESNC(=O)[C@@H]1CCC[C@H](Br)C1=O
InChIInChI=1S/C7H10BrNO2/c8-5-3-1-2-4(6(5)10)7(9)11/h4-5H,1-3H2,(H2,9,11)/t4-,5+/m1/s1
InChIKeyTXFDMCPBDPAULJ-UHNVWZDZSA-N
XLogP0.60
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.07
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,3R)-3-bromo-2-oxocyclohexane-1-carboxylic acid
CID 129384541
trans-(2S,6S)-2-bromo-6-fluorocyclohexan-1-one
CID 23235246
3-(3-chloropropylamino)-2-oxocyclohexane-1-carboxamide;hydrochloride
CID 68859271
2-sulfonylcyclopentane-1-carboxamide
CID 154127806
2,6-bis(4-aminobenzoyl)cyclohexan-1-one
CID 67815531
2,4-dioxo-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-9-carboxamide
CID 71019019
trans-(1S,2R)-2-bromocyclohexane-1-carboxamide
CID 23239818
1-methylsulfonyl-3-oxoazepane-4-carboxamide
CID 174450560
prop-2-enyl 3-methoxy-2-oxocyclohexane-1-carboxylate
CID 10899921
1-(1-cyclohexylpiperidin-4-yl)-2-oxopiperidine-3-carboxamide
CID 69421394
[(Z)-(2-bromocyclohexylidene)amino]urea
CID 6294921
2,6-dioxocyclohexane-1-carboxamide
CID 44571229

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide (CID 7335685) is cis-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide is NC(=O)[C@@H]1CCC[C@H](Br)C1=O.
What is the InChIKey of cis-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide?
The InChIKey is TXFDMCPBDPAULJ-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H10BrNO2/c8-5-3-1-2-4(6(5)10)7(9)11/h4-5H,1-3H2,(H2,9,11)/t4-,5+/m1/s1.
What are the key properties of cis-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide?
cis-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide has a molecular weight of 220.07 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-bromo-2-oxocyclohexane-1-carboxamide is sourced from PubChem (CID 7335685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).