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

C11H13ClN2O3 — CID 54875128

IUPAC2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
SMILESCC(Cl)C(=O)N(C)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O3/c1-8(12)11(15)13(2)7-9-4-3-5-10(6-9)14(16)17/h3-6,8H,7H2,1-2H3
InChIKeyWXFIDGZARKUKOC-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.18
Rot. Bonds4

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

2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide (PubChem CID 54875128) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
PubChem CID54875128
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
SMILESCC(Cl)C(=O)N(C)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O3/c1-8(12)11(15)13(2)7-9-4-3-5-10(6-9)14(16)17/h3-6,8H,7H2,1-2H3
InChIKeyWXFIDGZARKUKOC-UHFFFAOYSA-N
XLogP2.18
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.18
H-Bond Donors ≤ 50
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-amino-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54871470
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838
2-amino-N,3-dimethyl-N-[(3-nitrophenyl)methyl]pentanamide
CID 60944611
2-(aminomethyl)-N-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 65227283
N-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 47027180
2-bromo-N-methyl-N-[(3-nitrophenyl)methyl]acetamide
CID 63681423
2-amino-N-methyl-N-[(3-nitrophenyl)methyl]-2-thiophen-2-ylacetamide
CID 115286632
(2R)-N-[(3-fluorophenyl)methyl]-N-methyl-2-(3-nitrophenoxy)propanamide
CID 8609346
6-chloro-N-methyl-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide
CID 62234937
1-amino-N-methyl-N-[(3-nitrophenyl)methyl]cyclopropane-1-carboxamide
CID 65464041
2-methyl-N-(2-methylpropyl)-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 52525630
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]furan-3-carboxamide
CID 106686292

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide?
The IUPAC name of 2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide (CID 54875128) is 2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide.
What is the SMILES notation for 2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide?
The canonical SMILES for 2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide is CC(Cl)C(=O)N(C)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide?
The InChIKey is WXFIDGZARKUKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-8(12)11(15)13(2)7-9-4-3-5-10(6-9)14(16)17/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide?
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide has a molecular weight of 256.69 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide is sourced from PubChem (CID 54875128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).