2-methyl-N-[(3-nitrophenyl)methyl]propanamide

C11H14N2O3 — CID 47450411

IUPAC2-methyl-N-[(3-nitrophenyl)methyl]propanamide
SMILESCC(C)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O3/c1-8(2)11(14)12-7-9-4-3-5-10(6-9)13(15)16/h3-6,8H,7H2,1-2H3,(H,12,14)
InChIKeyXXIFVQTWEZQILV-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.87
Rot. Bonds4

About 2-methyl-N-[(3-nitrophenyl)methyl]propanamide

2-methyl-N-[(3-nitrophenyl)methyl]propanamide (PubChem CID 47450411) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-methyl-N-[(3-nitrophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(3-nitrophenyl)methyl]propanamide
PubChem CID47450411
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-methyl-N-[(3-nitrophenyl)methyl]propanamide
SMILESCC(C)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O3/c1-8(2)11(14)12-7-9-4-3-5-10(6-9)13(15)16/h3-6,8H,7H2,1-2H3,(H,12,14)
InChIKeyXXIFVQTWEZQILV-UHFFFAOYSA-N
XLogP1.87
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347
(2S)-2-amino-3-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 55084111
3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 62726682
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid
CID 116537087
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721
2-(aminomethyl)-N-[(3-nitrophenyl)methyl]pentanamide
CID 65227942
(2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide
CID 94460302
N-methyl-2-[(3-nitrophenyl)methylamino]propanamide
CID 61057620
2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3-nitrophenyl)methyl]propanamide?
The IUPAC name of 2-methyl-N-[(3-nitrophenyl)methyl]propanamide (CID 47450411) is 2-methyl-N-[(3-nitrophenyl)methyl]propanamide.
What is the SMILES notation for 2-methyl-N-[(3-nitrophenyl)methyl]propanamide?
The canonical SMILES for 2-methyl-N-[(3-nitrophenyl)methyl]propanamide is CC(C)C(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-N-[(3-nitrophenyl)methyl]propanamide?
The InChIKey is XXIFVQTWEZQILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-8(2)11(14)12-7-9-4-3-5-10(6-9)13(15)16/h3-6,8H,7H2,1-2H3,(H,12,14).
What are the key properties of 2-methyl-N-[(3-nitrophenyl)methyl]propanamide?
2-methyl-N-[(3-nitrophenyl)methyl]propanamide has a molecular weight of 222.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3-nitrophenyl)methyl]propanamide is sourced from PubChem (CID 47450411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).