N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide

C11H11BrN2O3 — CID 19177492

IUPACN-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H11BrN2O3/c1-7(2)5-11(15)13-10-4-3-8(14(16)17)6-9(10)12/h3-6H,1-2H3,(H,13,15)
InChIKeyJVRAKFJEYMCVHZ-UHFFFAOYSA-N
MW299.12 g/mol
LogP3.26
Rot. Bonds3

About N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide

N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide (PubChem CID 19177492) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide
PubChem CID19177492
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC NameN-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H11BrN2O3/c1-7(2)5-11(15)13-10-4-3-8(14(16)17)6-9(10)12/h3-6H,1-2H3,(H,13,15)
InChIKeyJVRAKFJEYMCVHZ-UHFFFAOYSA-N
XLogP3.26
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-4-tert-butylphenyl)-3-methylbut-2-enamide
CID 53268058
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
N-(2-bromo-4-nitrophenyl)-3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanamide
CID 22163192
N-(2-bromo-4-nitrophenyl)-2,2,3,3,3-pentafluoropropanamide
CID 15402155
3-amino-N-(2-bromo-4-nitrophenyl)butanamide
CID 60841229
2-bromo-N-(2-bromo-4-nitrophenyl)-5-methylbenzamide
CID 81109764
(2S)-2-[(2-bromo-4-nitrophenyl)carbamoylamino]propanoic acid
CID 114003684
N-(2-bromo-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 1069900
4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid
CID 60846117
(E)-N-(2-bromo-4-nitrophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 19180902
N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide
CID 114003676
N-(2-bromo-4-nitrophenyl)-2-cyano-2,3,3,3-tetrafluoropropanamide
CID 22163208

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide?
The IUPAC name of N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide (CID 19177492) is N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide?
The canonical SMILES for N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide?
The InChIKey is JVRAKFJEYMCVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c1-7(2)5-11(15)13-10-4-3-8(14(16)17)6-9(10)12/h3-6H,1-2H3,(H,13,15).
What are the key properties of N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide?
N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide has a molecular weight of 299.12 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-nitrophenyl)-3-methylbut-2-enamide is sourced from PubChem (CID 19177492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).