2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide

C12H12ClN3O4 — CID 115930932

IUPAC2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1Cl)NC1CC1
InChIInChI=1S/C12H12ClN3O4/c13-11-8(2-1-3-9(11)16(19)20)12(18)14-6-10(17)15-7-4-5-7/h1-3,7H,4-6H2,(H,14,18)(H,15,17)
InChIKeyFRWGEEYUJMWFJG-UHFFFAOYSA-N
MW297.70 g/mol
LogP1.26
Rot. Bonds5

About 2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide

2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide (PubChem CID 115930932) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is 2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide
PubChem CID115930932
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Name2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1Cl)NC1CC1
InChIInChI=1S/C12H12ClN3O4/c13-11-8(2-1-3-9(11)16(19)20)12(18)14-6-10(17)15-7-4-5-7/h1-3,7H,4-6H2,(H,14,18)(H,15,17)
InChIKeyFRWGEEYUJMWFJG-UHFFFAOYSA-N
XLogP1.26
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 51.26
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-N-(4-hydroxycyclohexyl)-3-nitrobenzamide
CID 104966705
2-chloro-N-cyclooctyl-3-nitrobenzamide
CID 115930862
2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276
2-chloro-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 115930905
2-chloro-N-cyclohex-3-en-1-yl-3-nitrobenzamide
CID 112576423
2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
CID 112576310
2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 115931099
2-chloro-N-(3-hydroxycyclohexyl)-3-nitrobenzamide
CID 115930998
2-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]-3-nitrobenzamide
CID 115930947
2-chloro-3-nitro-N-(oxan-3-ylmethyl)benzamide
CID 115931070
2-chloro-N-[2-(cyclohexylamino)-2-oxoethyl]benzamide
CID 4788216
N-cyclopropyl-2-(cyclopropylamino)-3-nitrobenzamide
CID 67433398

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide (CID 115930932) is 2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide is O=C(CNC(=O)c1cccc([N+](=O)[O-])c1Cl)NC1CC1.
What is the InChIKey of 2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is FRWGEEYUJMWFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c13-11-8(2-1-3-9(11)16(19)20)12(18)14-6-10(17)15-7-4-5-7/h1-3,7H,4-6H2,(H,14,18)(H,15,17).
What are the key properties of 2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide?
2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 297.70 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 115930932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).