1-bromooctylcarbamic acid;hydrobromide

C9H19Br2NO2 — CID 88765955

IUPAC1-bromooctylcarbamic acid;hydrobromide
SMILESBr.CCCCCCCC(Br)NC(=O)O
InChIInChI=1S/C9H18BrNO2.BrH/c1-2-3-4-5-6-7-8(10)11-9(12)13;/h8,11H,2-7H2,1H3,(H,12,13);1H
InChIKeyWVVINHUNKSRQQF-UHFFFAOYSA-N
MW333.06 g/mol
LogP3.91
Rot. Bonds7

About 1-bromooctylcarbamic acid;hydrobromide

1-bromooctylcarbamic acid;hydrobromide (PubChem CID 88765955) has the molecular formula C9H19Br2NO2 and a molecular weight of 333.06 g/mol. Its IUPAC name is 1-bromooctylcarbamic acid;hydrobromide.

Molecular Properties

Compound Name1-bromooctylcarbamic acid;hydrobromide
PubChem CID88765955
Molecular FormulaC9H19Br2NO2
Molecular Weight333.06 g/mol
Exact Mass330.98
IUPAC Name1-bromooctylcarbamic acid;hydrobromide
SMILESBr.CCCCCCCC(Br)NC(=O)O
InChIInChI=1S/C9H18BrNO2.BrH/c1-2-3-4-5-6-7-8(10)11-9(12)13;/h8,11H,2-7H2,1H3,(H,12,13);1H
InChIKeyWVVINHUNKSRQQF-UHFFFAOYSA-N
XLogP3.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.06
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromooctylcarbamic acid;hydrobromide?
The IUPAC name of 1-bromooctylcarbamic acid;hydrobromide (CID 88765955) is 1-bromooctylcarbamic acid;hydrobromide.
What is the SMILES notation for 1-bromooctylcarbamic acid;hydrobromide?
The canonical SMILES for 1-bromooctylcarbamic acid;hydrobromide is Br.CCCCCCCC(Br)NC(=O)O.
What is the InChIKey of 1-bromooctylcarbamic acid;hydrobromide?
The InChIKey is WVVINHUNKSRQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2.BrH/c1-2-3-4-5-6-7-8(10)11-9(12)13;/h8,11H,2-7H2,1H3,(H,12,13);1H.
What are the key properties of 1-bromooctylcarbamic acid;hydrobromide?
1-bromooctylcarbamic acid;hydrobromide has a molecular weight of 333.06 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromooctylcarbamic acid;hydrobromide is sourced from PubChem (CID 88765955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).