2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide

C11H13BrN2O3 — CID 114328572

IUPAC2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide
SMILESCC(C)(Br)C(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O3/c1-11(2,12)10(15)13-7-8-5-3-4-6-9(8)14(16)17/h3-6H,7H2,1-2H3,(H,13,15)
InChIKeyBOIOSSGIRVHTFV-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.38
Rot. Bonds4

About 2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide

2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide (PubChem CID 114328572) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide
PubChem CID114328572
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide
SMILESCC(C)(Br)C(=O)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O3/c1-11(2,12)10(15)13-7-8-5-3-4-6-9(8)14(16)17/h3-6H,7H2,1-2H3,(H,13,15)
InChIKeyBOIOSSGIRVHTFV-UHFFFAOYSA-N
XLogP2.38
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

(2-nitrophenyl)methylcarbamic acid
CID 18621803
2,2,3,3-tetrafluoro-N-[(2-nitrophenyl)methyl]propanamide
CID 103732939
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-(2-hydroxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 24873981
N-(2-hydroxy-2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 65110200
N,2,2-trimethyl-3-[(2-nitrophenyl)methylamino]propanamide
CID 103824411
2-methyl-2-(methylamino)-N-[(2-methyl-3-nitrophenyl)methyl]propanamide
CID 103109500
(Z)-2-(2,2-dimethylpropylamino)-3-[(2-nitrophenyl)methylamino]but-2-enedinitrile
CID 134123595
1-[(2S)-2-(4-fluorophenyl)-2-hydroxypropyl]-3-[(2-nitrophenyl)methyl]urea
CID 97087452
1-(2-hydroxy-2,3-dimethylpentyl)-3-[(2-nitrophenyl)methyl]urea
CID 111120929
N-(2-tert-butylphenyl)-2-(2-nitrophenyl)acetamide
CID 35728569
2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide
CID 65227998

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide?
The IUPAC name of 2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide (CID 114328572) is 2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide.
What is the SMILES notation for 2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide?
The canonical SMILES for 2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide is CC(C)(Br)C(=O)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide?
The InChIKey is BOIOSSGIRVHTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-11(2,12)10(15)13-7-8-5-3-4-6-9(8)14(16)17/h3-6H,7H2,1-2H3,(H,13,15).
What are the key properties of 2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide?
2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide has a molecular weight of 301.14 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-N-[(2-nitrophenyl)methyl]propanamide is sourced from PubChem (CID 114328572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).