3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide

C12H12Cl2N2O3 — CID 113463738

IUPAC3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide
SMILESCC1CC1CNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12Cl2N2O3/c1-6-2-8(6)5-15-12(17)7-3-9(13)11(14)10(4-7)16(18)19/h3-4,6,8H,2,5H2,1H3,(H,15,17)
InChIKeyHNMGDZSDDRNVAW-UHFFFAOYSA-N
MW303.15 g/mol
LogP3.29
Rot. Bonds4

About 3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide

3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide (PubChem CID 113463738) has the molecular formula C12H12Cl2N2O3 and a molecular weight of 303.15 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide
PubChem CID113463738
Molecular FormulaC12H12Cl2N2O3
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide
SMILESCC1CC1CNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12Cl2N2O3/c1-6-2-8(6)5-15-12(17)7-3-9(13)11(14)10(4-7)16(18)19/h3-4,6,8H,2,5H2,1H3,(H,15,17)
InChIKeyHNMGDZSDDRNVAW-UHFFFAOYSA-N
XLogP3.29
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 53.29
H-Bond Donors ≤ 51
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-[(1-methylpyrrolidin-2-yl)methyl]-5-nitrobenzamide
CID 106027973
3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307
N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide
CID 43216293
3,4-dichloro-N-[(3-methyloxetan-3-yl)methyl]-5-nitrobenzamide
CID 78956967
3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943
3,4-dichloro-N-(2-hydroxy-2-methylbutyl)-5-nitrobenzamide
CID 65107064
3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
CID 115325232
3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
CID 103714368
3,4-dichloro-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzamide
CID 112725976
3,4-dichloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide
CID 106244981
3,4-dichloro-N-(3-methyloxolan-3-yl)-5-nitrobenzamide
CID 115769316
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103740035

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide?
The IUPAC name of 3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide (CID 113463738) is 3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide.
What is the SMILES notation for 3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide?
The canonical SMILES for 3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide is CC1CC1CNC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide?
The InChIKey is HNMGDZSDDRNVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3/c1-6-2-8(6)5-15-12(17)7-3-9(13)11(14)10(4-7)16(18)19/h3-4,6,8H,2,5H2,1H3,(H,15,17).
What are the key properties of 3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide?
3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide has a molecular weight of 303.15 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzamide is sourced from PubChem (CID 113463738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).