(2S)-2-azido-7-bromoheptanoic acid

C7H12BrN3O2 — CID 11010362

IUPAC(2S)-2-azido-7-bromoheptanoic acid
SMILES[N-]=[N+]=N[C@@H](CCCCCBr)C(=O)O
InChIInChI=1S/C7H12BrN3O2/c8-5-3-1-2-4-6(7(12)13)10-11-9/h6H,1-5H2,(H,12,13)/t6-/m0/s1
InChIKeyMGADCCHWSHLCNX-LURJTMIESA-N
MW250.10 g/mol
LogP2.71
Rot. Bonds7

About (2S)-2-azido-7-bromoheptanoic acid

(2S)-2-azido-7-bromoheptanoic acid (PubChem CID 11010362) has the molecular formula C7H12BrN3O2 and a molecular weight of 250.10 g/mol. Its IUPAC name is (2S)-2-azido-7-bromoheptanoic acid.

Molecular Properties

Compound Name(2S)-2-azido-7-bromoheptanoic acid
PubChem CID11010362
Molecular FormulaC7H12BrN3O2
Molecular Weight250.10 g/mol
Exact Mass249.01
IUPAC Name(2S)-2-azido-7-bromoheptanoic acid
SMILES[N-]=[N+]=N[C@@H](CCCCCBr)C(=O)O
InChIInChI=1S/C7H12BrN3O2/c8-5-3-1-2-4-6(7(12)13)10-11-9/h6H,1-5H2,(H,12,13)/t6-/m0/s1
InChIKeyMGADCCHWSHLCNX-LURJTMIESA-N
XLogP2.71
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.10
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-azido-6-bromohexanoic acid
CID 11064392
(2S)-2-azidoheptanoic acid
CID 122577491
(2S)-2,6-diazidohexanoic acid
CID 101430733
2-azido-7-ethoxy-7-oxoheptanoic acid
CID 139368374
2-azido-3-hydroxypropanoic acid
CID 54415353
(2S)-3-amino-2-azidopropanoic acid
CID 11579126
(5-azido-7-bromo-6-oxoheptyl)carbamic acid
CID 90150505
2-azidopent-4-enoic acid
CID 77132005
(2R)-2-azido-4-diethoxyphosphorylbutanoic acid
CID 101406077
(2R)-8-bromo-2-methyloctanoic acid
CID 163580387
2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 139702305
2-acetyl-10-bromodecanoic acid
CID 154118814

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azido-7-bromoheptanoic acid?
The IUPAC name of (2S)-2-azido-7-bromoheptanoic acid (CID 11010362) is (2S)-2-azido-7-bromoheptanoic acid.
What is the SMILES notation for (2S)-2-azido-7-bromoheptanoic acid?
The canonical SMILES for (2S)-2-azido-7-bromoheptanoic acid is [N-]=[N+]=N[C@@H](CCCCCBr)C(=O)O.
What is the InChIKey of (2S)-2-azido-7-bromoheptanoic acid?
The InChIKey is MGADCCHWSHLCNX-LURJTMIESA-N. The full InChI is InChI=1S/C7H12BrN3O2/c8-5-3-1-2-4-6(7(12)13)10-11-9/h6H,1-5H2,(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-azido-7-bromoheptanoic acid?
(2S)-2-azido-7-bromoheptanoic acid has a molecular weight of 250.10 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azido-7-bromoheptanoic acid is sourced from PubChem (CID 11010362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).