3-chloro-2-nitro-N-phenylpropanamide

C9H9ClN2O3 — CID 87880958

IUPAC3-chloro-2-nitro-N-phenylpropanamide
SMILESO=C(Nc1ccccc1)C(CCl)[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O3/c10-6-8(12(14)15)9(13)11-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,13)
InChIKeyUKJRMYJMPZDNAD-UHFFFAOYSA-N
MW228.64 g/mol
LogP1.51
Rot. Bonds4

About 3-chloro-2-nitro-N-phenylpropanamide

3-chloro-2-nitro-N-phenylpropanamide (PubChem CID 87880958) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.64 g/mol. Its IUPAC name is 3-chloro-2-nitro-N-phenylpropanamide.

Molecular Properties

Compound Name3-chloro-2-nitro-N-phenylpropanamide
PubChem CID87880958
Molecular FormulaC9H9ClN2O3
Molecular Weight228.64 g/mol
Exact Mass228.03
IUPAC Name3-chloro-2-nitro-N-phenylpropanamide
SMILESO=C(Nc1ccccc1)C(CCl)[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O3/c10-6-8(12(14)15)9(13)11-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,13)
InChIKeyUKJRMYJMPZDNAD-UHFFFAOYSA-N
XLogP1.51
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 51.51
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

(2S)-2,4-dichloro-3-oxo-N-phenylbutanamide
CID 98058305
4-chloro-2-methyl-3-oxo-N-phenylbutanamide
CID 21287643
4-[(2-nitro-2-phenylacetyl)amino]benzamide
CID 175262505
anilinomethyl nitrate
CID 87550626
2-methyl-N-phenylpentanamide
CID 4627801
N-(4-benzoylphenyl)-2,3-dichloropropanamide
CID 57282831
N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
CID 3396330
4-chloro-2-fluoro-3,3-dimethyl-N-phenylbutanamide
CID 121014852
2,3-dihydroxy-N-phenylpropanamide;hydrate
CID 141005572
(2R)-2-chloro-3-oxo-N-phenylbutanamide
CID 737830
(2R)-3-amino-2-hydroxy-N-phenylpropanamide
CID 91043258
5-anilino-4-methyl-5-oxopentanoic acid
CID 58720000

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-nitro-N-phenylpropanamide?
The IUPAC name of 3-chloro-2-nitro-N-phenylpropanamide (CID 87880958) is 3-chloro-2-nitro-N-phenylpropanamide.
What is the SMILES notation for 3-chloro-2-nitro-N-phenylpropanamide?
The canonical SMILES for 3-chloro-2-nitro-N-phenylpropanamide is O=C(Nc1ccccc1)C(CCl)[N+](=O)[O-].
What is the InChIKey of 3-chloro-2-nitro-N-phenylpropanamide?
The InChIKey is UKJRMYJMPZDNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c10-6-8(12(14)15)9(13)11-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,13).
What are the key properties of 3-chloro-2-nitro-N-phenylpropanamide?
3-chloro-2-nitro-N-phenylpropanamide has a molecular weight of 228.64 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-nitro-N-phenylpropanamide is sourced from PubChem (CID 87880958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).