6-bromohexanoic acid;N,N-dimethylformamide

C9H18BrNO3 — CID 174986896

IUPAC6-bromohexanoic acid;N,N-dimethylformamide
SMILESCN(C)C=O.O=C(O)CCCCCBr
InChIInChI=1S/C6H11BrO2.C3H7NO/c7-5-3-1-2-4-6(8)9;1-4(2)3-5/h1-5H2,(H,8,9);3H,1-2H3
InChIKeyZTBCMNMLMCOFPF-UHFFFAOYSA-N
MW268.15 g/mol
LogP1.73
Rot. Bonds6

About 6-bromohexanoic acid;N,N-dimethylformamide

6-bromohexanoic acid;N,N-dimethylformamide (PubChem CID 174986896) has the molecular formula C9H18BrNO3 and a molecular weight of 268.15 g/mol. Its IUPAC name is 6-bromohexanoic acid;N,N-dimethylformamide.

Molecular Properties

Compound Name6-bromohexanoic acid;N,N-dimethylformamide
PubChem CID174986896
Molecular FormulaC9H18BrNO3
Molecular Weight268.15 g/mol
Exact Mass267.05
IUPAC Name6-bromohexanoic acid;N,N-dimethylformamide
SMILESCN(C)C=O.O=C(O)CCCCCBr
InChIInChI=1S/C6H11BrO2.C3H7NO/c7-5-3-1-2-4-6(8)9;1-4(2)3-5/h1-5H2,(H,8,9);3H,1-2H3
InChIKeyZTBCMNMLMCOFPF-UHFFFAOYSA-N
XLogP1.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-16-bromohexadec-9-enoic acid
CID 5312946
8-bromooctanoic acid;8-methoxyoctanoic acid
CID 159933343
CID 87968358
CID 87968358
methanol;tridecanedioic acid
CID 175511493
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965

Frequently Asked Questions

What is the IUPAC name of 6-bromohexanoic acid;N,N-dimethylformamide?
The IUPAC name of 6-bromohexanoic acid;N,N-dimethylformamide (CID 174986896) is 6-bromohexanoic acid;N,N-dimethylformamide.
What is the SMILES notation for 6-bromohexanoic acid;N,N-dimethylformamide?
The canonical SMILES for 6-bromohexanoic acid;N,N-dimethylformamide is CN(C)C=O.O=C(O)CCCCCBr.
What is the InChIKey of 6-bromohexanoic acid;N,N-dimethylformamide?
The InChIKey is ZTBCMNMLMCOFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrO2.C3H7NO/c7-5-3-1-2-4-6(8)9;1-4(2)3-5/h1-5H2,(H,8,9);3H,1-2H3.
What are the key properties of 6-bromohexanoic acid;N,N-dimethylformamide?
6-bromohexanoic acid;N,N-dimethylformamide has a molecular weight of 268.15 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexanoic acid;N,N-dimethylformamide is sourced from PubChem (CID 174986896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).