3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide

C12H12Cl2N2O3 — CID 115649173

IUPAC3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
SMILESCN(C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1)C1CCC1
InChIInChI=1S/C12H12Cl2N2O3/c1-15(8-3-2-4-8)12(17)7-5-9(13)11(14)10(6-7)16(18)19/h5-6,8H,2-4H2,1H3
InChIKeyFXBSQKLOKYZFAM-UHFFFAOYSA-N
MW303.15 g/mol
LogP3.53
Rot. Bonds3

About 3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide

3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide (PubChem CID 115649173) has the molecular formula C12H12Cl2N2O3 and a molecular weight of 303.15 g/mol. Its IUPAC name is 3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
PubChem CID115649173
Molecular FormulaC12H12Cl2N2O3
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
SMILESCN(C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1)C1CCC1
InChIInChI=1S/C12H12Cl2N2O3/c1-15(8-3-2-4-8)12(17)7-5-9(13)11(14)10(6-7)16(18)19/h5-6,8H,2-4H2,1H3
InChIKeyFXBSQKLOKYZFAM-UHFFFAOYSA-N
XLogP3.53
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3,4-dichloro-N-cyclopentyl-N-methyl-5-nitrobenzamide
CID 43216446
4-amino-3-chloro-N-cyclopentyl-N-methyl-5-nitrobenzamide
CID 62154937
3,4-dichloro-N-(cyclobutylmethyl)-N-methyl-5-nitrobenzamide
CID 62862378
2,3-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 107189508
3-amino-4,5-dichloro-N-cycloheptyl-N-methylbenzamide
CID 61101939
N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 115649333
4-amino-3-chloro-N-methyl-5-nitro-N-(thiolan-3-yl)benzamide
CID 62156139
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
CID 79389561
2-chloro-N-cyclopentyl-N-methyl-3-nitrobenzamide
CID 112576264
N-cyclohexyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 17396951
3,4-dichloro-N-ethyl-5-nitro-N-propan-2-ylbenzamide
CID 43377659
3-chloro-N-cyclobutyl-4-iodo-N-methylbenzamide
CID 103737051

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide?
The IUPAC name of 3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide (CID 115649173) is 3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide?
The canonical SMILES for 3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide is CN(C(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1)C1CCC1.
What is the InChIKey of 3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide?
The InChIKey is FXBSQKLOKYZFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3/c1-15(8-3-2-4-8)12(17)7-5-9(13)11(14)10(6-7)16(18)19/h5-6,8H,2-4H2,1H3.
What are the key properties of 3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide?
3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide has a molecular weight of 303.15 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 115649173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).