2-bromo-N-carbamoyl-2-ethylbutanamide;non-1-ene

C16H31BrN2O2 — CID 87740956

IUPAC2-bromo-N-carbamoyl-2-ethylbutanamide;non-1-ene
SMILESC=CCCCCCCC.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C9H18.C7H13BrN2O2/c1-3-5-7-9-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h3H,1,4-9H2,2H3;3-4H2,1-2H3,(H3,9,10,11,12)
InChIKeyNNTMOCQZWQGDMC-UHFFFAOYSA-N
MW363.34 g/mol
LogP4.67
Rot. Bonds9

About 2-bromo-N-carbamoyl-2-ethylbutanamide;non-1-ene

2-bromo-N-carbamoyl-2-ethylbutanamide;non-1-ene (PubChem CID 87740956) has the molecular formula C16H31BrN2O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 2-bromo-N-carbamoyl-2-ethylbutanamide;non-1-ene.

Molecular Properties

Compound Name2-bromo-N-carbamoyl-2-ethylbutanamide;non-1-ene
PubChem CID87740956
Molecular FormulaC16H31BrN2O2
Molecular Weight363.34 g/mol
Exact Mass362.16
IUPAC Name2-bromo-N-carbamoyl-2-ethylbutanamide;non-1-ene
SMILESC=CCCCCCCC.CCC(Br)(CC)C(=O)NC(N)=O
InChIInChI=1S/C9H18.C7H13BrN2O2/c1-3-5-7-9-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h3H,1,4-9H2,2H3;3-4H2,1-2H3,(H3,9,10,11,12)
InChIKeyNNTMOCQZWQGDMC-UHFFFAOYSA-N
XLogP4.67
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;non-1-ene?
The IUPAC name of 2-bromo-N-carbamoyl-2-ethylbutanamide;non-1-ene (CID 87740956) is 2-bromo-N-carbamoyl-2-ethylbutanamide;non-1-ene.
What is the SMILES notation for 2-bromo-N-carbamoyl-2-ethylbutanamide;non-1-ene?
The canonical SMILES for 2-bromo-N-carbamoyl-2-ethylbutanamide;non-1-ene is C=CCCCCCCC.CCC(Br)(CC)C(=O)NC(N)=O.
What is the InChIKey of 2-bromo-N-carbamoyl-2-ethylbutanamide;non-1-ene?
The InChIKey is NNTMOCQZWQGDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C7H13BrN2O2/c1-3-5-7-9-8-6-4-2;1-3-7(8,4-2)5(11)10-6(9)12/h3H,1,4-9H2,2H3;3-4H2,1-2H3,(H3,9,10,11,12).
What are the key properties of 2-bromo-N-carbamoyl-2-ethylbutanamide;non-1-ene?
2-bromo-N-carbamoyl-2-ethylbutanamide;non-1-ene has a molecular weight of 363.34 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-carbamoyl-2-ethylbutanamide;non-1-ene is sourced from PubChem (CID 87740956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).