2-bromopropanediamide

C3H5BrN2O2 — CID 13271628

IUPAC2-bromopropanediamide
SMILESNC(=O)C(Br)C(N)=O
InChIInChI=1S/C3H5BrN2O2/c4-1(2(5)7)3(6)8/h1H,(H2,5,7)(H2,6,8)
InChIKeyKDBUUJSOUXNTOE-UHFFFAOYSA-N
MW180.99 g/mol
LogP-1.28
Rot. Bonds2

About 2-bromopropanediamide

2-bromopropanediamide (PubChem CID 13271628) has the molecular formula C3H5BrN2O2 and a molecular weight of 180.99 g/mol. Its IUPAC name is 2-bromopropanediamide.

Molecular Properties

Compound Name2-bromopropanediamide
PubChem CID13271628
Molecular FormulaC3H5BrN2O2
Molecular Weight180.99 g/mol
Exact Mass179.95
IUPAC Name2-bromopropanediamide
SMILESNC(=O)C(Br)C(N)=O
InChIInChI=1S/C3H5BrN2O2/c4-1(2(5)7)3(6)8/h1H,(H2,5,7)(H2,6,8)
InChIKeyKDBUUJSOUXNTOE-UHFFFAOYSA-N
XLogP-1.28
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.99
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3,3-dimethylbutanamide
CID 3015203
(2S)-2-bromobutanamide
CID 51414846
2,2-difluoroacetamide
CID 2782321
diamino(113C)methanone
CID 636363
2,3-dimethylbutanediamide
CID 55281411
4-[(4-amino-3-bromo-4-oxobutyl)disulfanyl]-2-bromobutanamide
CID 87506571
2-(2-bromopropanoylamino)propanediamide
CID 139929169
2-bromo-2-(2-hydroxyethoxy)acetamide
CID 175386599
2-bromo-5-oxohexanamide
CID 167014483
2-aminopropanamide;ethane
CID 156828005
2-methylpropanamide;bis(propan-2-one)
CID 174404145
2-aminopropanamide;dihydrochloride
CID 19963402

Frequently Asked Questions

What is the IUPAC name of 2-bromopropanediamide?
The IUPAC name of 2-bromopropanediamide (CID 13271628) is 2-bromopropanediamide.
What is the SMILES notation for 2-bromopropanediamide?
The canonical SMILES for 2-bromopropanediamide is NC(=O)C(Br)C(N)=O.
What is the InChIKey of 2-bromopropanediamide?
The InChIKey is KDBUUJSOUXNTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5BrN2O2/c4-1(2(5)7)3(6)8/h1H,(H2,5,7)(H2,6,8).
What are the key properties of 2-bromopropanediamide?
2-bromopropanediamide has a molecular weight of 180.99 g/mol, XLogP of -1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopropanediamide is sourced from PubChem (CID 13271628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).