2-chloro-N-[3-(2-methylpropanoylamino)phenyl]-4-nitrobenzamide

C17H16ClN3O4 — CID 1307626

IUPAC2-chloro-N-[3-(2-methylpropanoylamino)phenyl]-4-nitrobenzamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C17H16ClN3O4/c1-10(2)16(22)19-11-4-3-5-12(8-11)20-17(23)14-7-6-13(21(24)25)9-15(14)18/h3-10H,1-2H3,(H,19,22)(H,20,23)
InChIKeyKKANIDWIFDUDQH-UHFFFAOYSA-N
MW361.79 g/mol
LogP4.09
Rot. Bonds5

About 2-chloro-N-[3-(2-methylpropanoylamino)phenyl]-4-nitrobenzamide

2-chloro-N-[3-(2-methylpropanoylamino)phenyl]-4-nitrobenzamide (PubChem CID 1307626) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is 2-chloro-N-[3-(2-methylpropanoylamino)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(2-methylpropanoylamino)phenyl]-4-nitrobenzamide
PubChem CID1307626
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Name2-chloro-N-[3-(2-methylpropanoylamino)phenyl]-4-nitrobenzamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C17H16ClN3O4/c1-10(2)16(22)19-11-4-3-5-12(8-11)20-17(23)14-7-6-13(21(24)25)9-15(14)18/h3-10H,1-2H3,(H,19,22)(H,20,23)
InChIKeyKKANIDWIFDUDQH-UHFFFAOYSA-N
XLogP4.09
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-Chloro-5-nitrobenzanilide
CID 644213
4-Nitro-N-(3-((4-nitrobenzoyl)amino)phenyl)benzamide
CID 5022541
2-Chloro-4'-nitrobenzanilide
CID 2787761
2'-Chloro-2-(4-nitrobenzoyl)acetanilide
CID 688188
2-chloro-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide
CID 2965974
N-(3-chloro-2-methylphenyl)-2-(4-nitrophenyl)acetamide
CID 772340
2-chloro-N-(2-ethylphenyl)-5-nitrobenzamide
CID 710809
2-chloro-N-(2-methylphenyl)-5-nitrobenzamide
CID 711412
2-chloro-N-(4-chlorophenyl)-5-nitrobenzamide
CID 711417
2-chloro-N-[3-[(3-methylbenzoyl)amino]phenyl]benzamide
CID 49852188
2-chloro-4-nitro-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 51203559
N-(3-chlorophenyl)-3-nitrobenzamide
CID 101327

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(2-methylpropanoylamino)phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-(2-methylpropanoylamino)phenyl]-4-nitrobenzamide (CID 1307626) is 2-chloro-N-[3-(2-methylpropanoylamino)phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-(2-methylpropanoylamino)phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-(2-methylpropanoylamino)phenyl]-4-nitrobenzamide is CC(C)C(=O)Nc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 2-chloro-N-[3-(2-methylpropanoylamino)phenyl]-4-nitrobenzamide?
The InChIKey is KKANIDWIFDUDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-10(2)16(22)19-11-4-3-5-12(8-11)20-17(23)14-7-6-13(21(24)25)9-15(14)18/h3-10H,1-2H3,(H,19,22)(H,20,23).
What are the key properties of 2-chloro-N-[3-(2-methylpropanoylamino)phenyl]-4-nitrobenzamide?
2-chloro-N-[3-(2-methylpropanoylamino)phenyl]-4-nitrobenzamide has a molecular weight of 361.79 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(2-methylpropanoylamino)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 1307626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).