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

C11H12ClN3O4 — CID 82780779

IUPAC3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
SMILESCNC(=O)C(C)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H12ClN3O4/c1-6(10(16)13-2)14-11(17)7-3-4-9(15(18)19)8(12)5-7/h3-6H,1-2H3,(H,13,16)(H,14,17)
InChIKeyUCWLCQXGPMOBAN-UHFFFAOYSA-N
MW285.69 g/mol
LogP1.11
Rot. Bonds4

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

3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide (PubChem CID 82780779) has the molecular formula C11H12ClN3O4 and a molecular weight of 285.69 g/mol. Its IUPAC name is 3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
PubChem CID82780779
Molecular FormulaC11H12ClN3O4
Molecular Weight285.69 g/mol
Exact Mass285.05
IUPAC Name3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
SMILESCNC(=O)C(C)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H12ClN3O4/c1-6(10(16)13-2)14-11(17)7-3-4-9(15(18)19)8(12)5-7/h3-6H,1-2H3,(H,13,16)(H,14,17)
InChIKeyUCWLCQXGPMOBAN-UHFFFAOYSA-N
XLogP1.11
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 51.11
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

ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate
CID 82781155
3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 82780451
N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide
CID 9138292
4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645
3-chloro-N-(1-cyclopentylethyl)-4-nitrobenzamide
CID 82780449
3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
CID 82781095
2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid
CID 70432634
3-amino-4-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 54950805
3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide
CID 103873347
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662
5-hydrazinyl-N-[1-(methylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
CID 62249335
4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9224659

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide (CID 82780779) is 3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide is CNC(=O)C(C)NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide?
The InChIKey is UCWLCQXGPMOBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4/c1-6(10(16)13-2)14-11(17)7-3-4-9(15(18)19)8(12)5-7/h3-6H,1-2H3,(H,13,16)(H,14,17).
What are the key properties of 3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide?
3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide has a molecular weight of 285.69 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 82780779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).