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

C11H13ClN2O3 — CID 62726682

IUPAC3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide
SMILESCC(CCl)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O3/c1-8(6-12)11(15)13-7-9-3-2-4-10(5-9)14(16)17/h2-5,8H,6-7H2,1H3,(H,13,15)
InChIKeyRRSYWENDIDOOQI-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.09
Rot. Bonds5

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

3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide (PubChem CID 62726682) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide
PubChem CID62726682
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide
SMILESCC(CCl)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O3/c1-8(6-12)11(15)13-7-9-3-2-4-10(5-9)14(16)17/h2-5,8H,6-7H2,1H3,(H,13,15)
InChIKeyRRSYWENDIDOOQI-UHFFFAOYSA-N
XLogP2.09
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.09
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-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347
2-methyl-3-[(3-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671179
(2S)-2-amino-3-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 55084111
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
3-chloro-2-methyl-N-[[3-(2-methylpropanoylamino)phenyl]methyl]propanamide
CID 62728650
N-methyl-2-[(3-nitrophenyl)methylamino]propanamide
CID 61057620
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide?
The IUPAC name of 3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide (CID 62726682) is 3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide?
The canonical SMILES for 3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide is CC(CCl)C(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide?
The InChIKey is RRSYWENDIDOOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-8(6-12)11(15)13-7-9-3-2-4-10(5-9)14(16)17/h2-5,8H,6-7H2,1H3,(H,13,15).
What are the key properties of 3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide?
3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide has a molecular weight of 256.69 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[(3-nitrophenyl)methyl]propanamide is sourced from PubChem (CID 62726682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).