4-bromobutanoic acid;4-bromo-N-(cyanomethyl)butanamide

C10H16Br2N2O3 — CID 87406570

IUPAC4-bromobutanoic acid;4-bromo-N-(cyanomethyl)butanamide
SMILESN#CCNC(=O)CCCBr.O=C(O)CCCBr
InChIInChI=1S/C6H9BrN2O.C4H7BrO2/c7-3-1-2-6(10)9-5-4-8;5-3-1-2-4(6)7/h1-3,5H2,(H,9,10);1-3H2,(H,6,7)
InChIKeyGYUUBEDVZFOHFJ-UHFFFAOYSA-N
MW372.06 g/mol
LogP2.05
Rot. Bonds7

About 4-bromobutanoic acid;4-bromo-N-(cyanomethyl)butanamide

4-bromobutanoic acid;4-bromo-N-(cyanomethyl)butanamide (PubChem CID 87406570) has the molecular formula C10H16Br2N2O3 and a molecular weight of 372.06 g/mol. Its IUPAC name is 4-bromobutanoic acid;4-bromo-N-(cyanomethyl)butanamide.

Molecular Properties

Compound Name4-bromobutanoic acid;4-bromo-N-(cyanomethyl)butanamide
PubChem CID87406570
Molecular FormulaC10H16Br2N2O3
Molecular Weight372.06 g/mol
Exact Mass369.95
IUPAC Name4-bromobutanoic acid;4-bromo-N-(cyanomethyl)butanamide
SMILESN#CCNC(=O)CCCBr.O=C(O)CCCBr
InChIInChI=1S/C6H9BrN2O.C4H7BrO2/c7-3-1-2-6(10)9-5-4-8;5-3-1-2-4(6)7/h1-3,5H2,(H,9,10);1-3H2,(H,6,7)
InChIKeyGYUUBEDVZFOHFJ-UHFFFAOYSA-N
XLogP2.05
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.06
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyanomethylamino)-4-oxobutanoic acid
CID 23023570
N-(cyanomethyl)pentanamide;hydrochloride
CID 141008965
N-(cyanomethyl)-4-(methylamino)butanamide
CID 61254467
N-(cyanomethyl)decanamide
CID 62399737
N-(cyanomethyl)-4-methoxybutanamide
CID 78989538
7-amino-N-(cyanomethyl)heptanamide
CID 61254077
6-oxo-6-(prop-2-ynylamino)hexanoic acid
CID 43529221
6-(cyanomethylcarbamoylamino)hexanoic acid
CID 108864686
2-(6-bromohexanoylamino)acetic acid
CID 18934957
5-bromo-N-(2-cyano-2-methylpropyl)pentanamide
CID 107910644
20-(ethylamino)-20-oxoicosanoic acid
CID 59533791
2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid
CID 60981994

Frequently Asked Questions

What is the IUPAC name of 4-bromobutanoic acid;4-bromo-N-(cyanomethyl)butanamide?
The IUPAC name of 4-bromobutanoic acid;4-bromo-N-(cyanomethyl)butanamide (CID 87406570) is 4-bromobutanoic acid;4-bromo-N-(cyanomethyl)butanamide.
What is the SMILES notation for 4-bromobutanoic acid;4-bromo-N-(cyanomethyl)butanamide?
The canonical SMILES for 4-bromobutanoic acid;4-bromo-N-(cyanomethyl)butanamide is N#CCNC(=O)CCCBr.O=C(O)CCCBr.
What is the InChIKey of 4-bromobutanoic acid;4-bromo-N-(cyanomethyl)butanamide?
The InChIKey is GYUUBEDVZFOHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2O.C4H7BrO2/c7-3-1-2-6(10)9-5-4-8;5-3-1-2-4(6)7/h1-3,5H2,(H,9,10);1-3H2,(H,6,7).
What are the key properties of 4-bromobutanoic acid;4-bromo-N-(cyanomethyl)butanamide?
4-bromobutanoic acid;4-bromo-N-(cyanomethyl)butanamide has a molecular weight of 372.06 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutanoic acid;4-bromo-N-(cyanomethyl)butanamide is sourced from PubChem (CID 87406570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).