N-(2-bromophenyl)-2-isocyanoacetamide

C9H7BrN2O — CID 108814850

IUPACN-(2-bromophenyl)-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)Nc1ccccc1Br
InChIInChI=1S/C9H7BrN2O/c1-11-6-9(13)12-8-5-3-2-4-7(8)10/h2-5H,6H2,(H,12,13)
InChIKeyVVVVCADIEIHDGP-UHFFFAOYSA-N
MW239.07 g/mol
LogP2.31
Rot. Bonds2

About N-(2-bromophenyl)-2-isocyanoacetamide

N-(2-bromophenyl)-2-isocyanoacetamide (PubChem CID 108814850) has the molecular formula C9H7BrN2O and a molecular weight of 239.07 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-isocyanoacetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-isocyanoacetamide
PubChem CID108814850
Molecular FormulaC9H7BrN2O
Molecular Weight239.07 g/mol
Exact Mass237.97
IUPAC NameN-(2-bromophenyl)-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)Nc1ccccc1Br
InChIInChI=1S/C9H7BrN2O/c1-11-6-9(13)12-8-5-3-2-4-7(8)10/h2-5H,6H2,(H,12,13)
InChIKeyVVVVCADIEIHDGP-UHFFFAOYSA-N
XLogP2.31
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
N-(2-fluorophenyl)-2-isocyanoacetamide
CID 108814748
N'-(2-bromophenyl)-N-(2-methylphenyl)propanediamide
CID 108952966
3-amino-N-(2-bromophenyl)-3-sulfanylidenepropanamide
CID 28942474
N-(2-bromophenyl)butanamide
CID 732405
4-(2-bromoanilino)-4-oxobutanoic acid
CID 744789
[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 2414095
4-(2-bromoanilino)-4-oxobutanoate
CID 6935665
N'-(benzylideneamino)-N-(2-bromophenyl)propanediamide
CID 3998182
N-(2-butan-2-ylphenyl)-2-isocyanoacetamide
CID 108814877
(2-bromophenyl)carbamic acid
CID 15021878
N-(2-bromophenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 2959503

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-isocyanoacetamide?
The IUPAC name of N-(2-bromophenyl)-2-isocyanoacetamide (CID 108814850) is N-(2-bromophenyl)-2-isocyanoacetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-isocyanoacetamide?
The canonical SMILES for N-(2-bromophenyl)-2-isocyanoacetamide is [C-]#[N+]CC(=O)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-isocyanoacetamide?
The InChIKey is VVVVCADIEIHDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O/c1-11-6-9(13)12-8-5-3-2-4-7(8)10/h2-5H,6H2,(H,12,13).
What are the key properties of N-(2-bromophenyl)-2-isocyanoacetamide?
N-(2-bromophenyl)-2-isocyanoacetamide has a molecular weight of 239.07 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-isocyanoacetamide is sourced from PubChem (CID 108814850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).