4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide

C12H14ClN3O4 — CID 60630645

IUPAC4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCNC(=O)C(C)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClN3O4/c1-3-14-11(17)7(2)15-12(18)8-4-5-9(13)10(6-8)16(19)20/h4-7H,3H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyJJTCBOIIXIRKTA-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.50
Rot. Bonds5

About 4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide

4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 60630645) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID60630645
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCNC(=O)C(C)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClN3O4/c1-3-14-11(17)7(2)15-12(18)8-4-5-9(13)10(6-8)16(19)20/h4-7H,3H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyJJTCBOIIXIRKTA-UHFFFAOYSA-N
XLogP1.50
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.50
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

4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9224659
4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide
CID 9227826
N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide
CID 9138292
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 9412485
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate
CID 8883668
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104855063
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide
CID 17326814
3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 82780779

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide (CID 60630645) is 4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide is CCNC(=O)C(C)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is JJTCBOIIXIRKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-3-14-11(17)7(2)15-12(18)8-4-5-9(13)10(6-8)16(19)20/h4-7H,3H2,1-2H3,(H,14,17)(H,15,18).
What are the key properties of 4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide?
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 299.71 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 60630645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).