(1-bromo-2-ethylpentyl)carbamic acid;hydrobromide

C8H17Br2NO2 — CID 88764799

IUPAC(1-bromo-2-ethylpentyl)carbamic acid;hydrobromide
SMILESBr.CCCC(CC)C(Br)NC(=O)O
InChIInChI=1S/C8H16BrNO2.BrH/c1-3-5-6(4-2)7(9)10-8(11)12;/h6-7,10H,3-5H2,1-2H3,(H,11,12);1H
InChIKeyPMVPJTKGEJFWSS-UHFFFAOYSA-N
MW319.04 g/mol
LogP3.38
Rot. Bonds5

About (1-bromo-2-ethylpentyl)carbamic acid;hydrobromide

(1-bromo-2-ethylpentyl)carbamic acid;hydrobromide (PubChem CID 88764799) has the molecular formula C8H17Br2NO2 and a molecular weight of 319.04 g/mol. Its IUPAC name is (1-bromo-2-ethylpentyl)carbamic acid;hydrobromide.

Molecular Properties

Compound Name(1-bromo-2-ethylpentyl)carbamic acid;hydrobromide
PubChem CID88764799
Molecular FormulaC8H17Br2NO2
Molecular Weight319.04 g/mol
Exact Mass316.96
IUPAC Name(1-bromo-2-ethylpentyl)carbamic acid;hydrobromide
SMILESBr.CCCC(CC)C(Br)NC(=O)O
InChIInChI=1S/C8H16BrNO2.BrH/c1-3-5-6(4-2)7(9)10-8(11)12;/h6-7,10H,3-5H2,1-2H3,(H,11,12);1H
InChIKeyPMVPJTKGEJFWSS-UHFFFAOYSA-N
XLogP3.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.04
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1-bromo-2-ethylpentyl)carbamic acid
CID 88764800
1-bromopropylcarbamic acid;hydrobromide
CID 88751632
N-(1-bromo-2-ethylhexyl)carbamoyl bromide
CID 54533438
(1-bromo-2-methyldecyl)carbamic acid;hydrobromide
CID 88765126
1-(carboxyamino)butylcarbamic acid
CID 174487694
1-bromooctylcarbamic acid;hydrobromide
CID 88765955
4,5-diethyloctane
CID 519254
2-(2,2-dimethylheptan-4-yl)propanedioic acid
CID 166748361
(1-bromo-3-methylpentyl)carbamic acid
CID 88767036
[(4S)-1-hydroxyheptan-4-yl]carbamic acid
CID 87839547
2-bromo-N-pentan-2-ylpropanamide
CID 81222887
(2R)-pentane-1,1,2-tricarboxylic acid
CID 54153831

Frequently Asked Questions

What is the IUPAC name of (1-bromo-2-ethylpentyl)carbamic acid;hydrobromide?
The IUPAC name of (1-bromo-2-ethylpentyl)carbamic acid;hydrobromide (CID 88764799) is (1-bromo-2-ethylpentyl)carbamic acid;hydrobromide.
What is the SMILES notation for (1-bromo-2-ethylpentyl)carbamic acid;hydrobromide?
The canonical SMILES for (1-bromo-2-ethylpentyl)carbamic acid;hydrobromide is Br.CCCC(CC)C(Br)NC(=O)O.
What is the InChIKey of (1-bromo-2-ethylpentyl)carbamic acid;hydrobromide?
The InChIKey is PMVPJTKGEJFWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO2.BrH/c1-3-5-6(4-2)7(9)10-8(11)12;/h6-7,10H,3-5H2,1-2H3,(H,11,12);1H.
What are the key properties of (1-bromo-2-ethylpentyl)carbamic acid;hydrobromide?
(1-bromo-2-ethylpentyl)carbamic acid;hydrobromide has a molecular weight of 319.04 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-2-ethylpentyl)carbamic acid;hydrobromide is sourced from PubChem (CID 88764799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).