N-(1-bromo-2-ethylhexyl)carbamoyl bromide

C9H17Br2NO — CID 54533438

IUPACN-(1-bromo-2-ethylhexyl)carbamoyl bromide
SMILESCCCCC(CC)C(Br)NC(=O)Br
InChIInChI=1S/C9H17Br2NO/c1-3-5-6-7(4-2)8(10)12-9(11)13/h7-8H,3-6H2,1-2H3,(H,12,13)
InChIKeyYYDJFUFTIXZTOW-UHFFFAOYSA-N
MW315.05 g/mol
LogP4.03
Rot. Bonds6

About N-(1-bromo-2-ethylhexyl)carbamoyl bromide

N-(1-bromo-2-ethylhexyl)carbamoyl bromide (PubChem CID 54533438) has the molecular formula C9H17Br2NO and a molecular weight of 315.05 g/mol. Its IUPAC name is N-(1-bromo-2-ethylhexyl)carbamoyl bromide.

Molecular Properties

Compound NameN-(1-bromo-2-ethylhexyl)carbamoyl bromide
PubChem CID54533438
Molecular FormulaC9H17Br2NO
Molecular Weight315.05 g/mol
Exact Mass312.97
IUPAC NameN-(1-bromo-2-ethylhexyl)carbamoyl bromide
SMILESCCCCC(CC)C(Br)NC(=O)Br
InChIInChI=1S/C9H17Br2NO/c1-3-5-6-7(4-2)8(10)12-9(11)13/h7-8H,3-6H2,1-2H3,(H,12,13)
InChIKeyYYDJFUFTIXZTOW-UHFFFAOYSA-N
XLogP4.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.05
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(1-bromo-2-ethylhexyl)carbamoyl bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-bromo-2-ethylpentyl)carbamic acid
CID 88764800
(1-bromo-2-ethylpentyl)carbamic acid;hydrobromide
CID 88764799
3-(dibromomethyl)heptane
CID 87164380
N-(6-ethyldecan-5-yl)acetamide
CID 88504383
2-bromo-3-butylheptanamide
CID 174327327
5,7-diethylundecan-6-ol
CID 89253066
4,5-diethylnonane
CID 21188862
[1-(carbamoylamino)-2-ethylhexyl]phosphonic acid
CID 21484023
ethyl 3-ethyl-2-methylheptanoate
CID 144913747
5,6-diethyldodecane
CID 90761715
3-ethyl-2-heptan-3-ylheptan-1-ol
CID 170847817
4-ethylnonan-3-ol
CID 135150430

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-ethylhexyl)carbamoyl bromide?
The IUPAC name of N-(1-bromo-2-ethylhexyl)carbamoyl bromide (CID 54533438) is N-(1-bromo-2-ethylhexyl)carbamoyl bromide.
What is the SMILES notation for N-(1-bromo-2-ethylhexyl)carbamoyl bromide?
The canonical SMILES for N-(1-bromo-2-ethylhexyl)carbamoyl bromide is CCCCC(CC)C(Br)NC(=O)Br.
What is the InChIKey of N-(1-bromo-2-ethylhexyl)carbamoyl bromide?
The InChIKey is YYDJFUFTIXZTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Br2NO/c1-3-5-6-7(4-2)8(10)12-9(11)13/h7-8H,3-6H2,1-2H3,(H,12,13).
What are the key properties of N-(1-bromo-2-ethylhexyl)carbamoyl bromide?
N-(1-bromo-2-ethylhexyl)carbamoyl bromide has a molecular weight of 315.05 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-ethylhexyl)carbamoyl bromide is sourced from PubChem (CID 54533438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).