3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide

C13H16ClN3O4 — CID 103737148

IUPAC3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
SMILESCNC(=O)C(C)CN(C)C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O4/c1-8(12(18)15-2)7-16(3)13(19)9-5-4-6-10(14)11(9)17(20)21/h4-6,8H,7H2,1-3H3,(H,15,18)
InChIKeyPWNYKUDBESATIA-UHFFFAOYSA-N
MW313.74 g/mol
LogP1.70
Rot. Bonds5

About 3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide

3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide (PubChem CID 103737148) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
PubChem CID103737148
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide
SMILESCNC(=O)C(C)CN(C)C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O4/c1-8(12(18)15-2)7-16(3)13(19)9-5-4-6-10(14)11(9)17(20)21/h4-6,8H,7H2,1-3H3,(H,15,18)
InChIKeyPWNYKUDBESATIA-UHFFFAOYSA-N
XLogP1.70
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.70
H-Bond Donors ≤ 51
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

N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-sulfanylbenzamide
CID 107037305
2-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]pyridine-3-carboxamide
CID 103722285
3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide
CID 79831962
3-chloro-N-methoxy-N-(2-methylpropyl)-2-nitrobenzamide
CID 114277075
3-amino-2-hydroxy-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 106913813
3-chloro-N-(cyclobutylmethyl)-N-methyl-2-nitrobenzamide
CID 79832037
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 115541100
3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide
CID 115541164
3-hydrazinyl-N-(2-hydroxypropyl)-N-methyl-2-nitrobenzamide
CID 115549585
4-amino-2-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide;hydrochloride
CID 119818676
3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
CID 79831913

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide (CID 103737148) is 3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide is CNC(=O)C(C)CN(C)C(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide?
The InChIKey is PWNYKUDBESATIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-8(12(18)15-2)7-16(3)13(19)9-5-4-6-10(14)11(9)17(20)21/h4-6,8H,7H2,1-3H3,(H,15,18).
What are the key properties of 3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide?
3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide has a molecular weight of 313.74 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]-2-nitrobenzamide is sourced from PubChem (CID 103737148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).