N-(1-cyclopropylethyl)-3,5-dinitrobenzamide

C12H13N3O5 — CID 47113794

IUPACN-(1-cyclopropylethyl)-3,5-dinitrobenzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C12H13N3O5/c1-7(8-2-3-8)13-12(16)9-4-10(14(17)18)6-11(5-9)15(19)20/h4-8H,2-3H2,1H3,(H,13,16)
InChIKeyDXUCIQLSGWAGEX-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.03
Rot. Bonds5

About N-(1-cyclopropylethyl)-3,5-dinitrobenzamide

N-(1-cyclopropylethyl)-3,5-dinitrobenzamide (PubChem CID 47113794) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is N-(1-cyclopropylethyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(1-cyclopropylethyl)-3,5-dinitrobenzamide
PubChem CID47113794
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC NameN-(1-cyclopropylethyl)-3,5-dinitrobenzamide
SMILESCC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C1CC1
InChIInChI=1S/C12H13N3O5/c1-7(8-2-3-8)13-12(16)9-4-10(14(17)18)6-11(5-9)15(19)20/h4-8H,2-3H2,1H3,(H,13,16)
InChIKeyDXUCIQLSGWAGEX-UHFFFAOYSA-N
XLogP2.03
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-cyclopropylethyl)-5-nitrothiophene-3-carboxamide
CID 47242608
N-[[(1S)-1-cyclopropylethyl]carbamoyl]-3-nitrobenzamide
CID 761570
3-chloro-5-nitro-N-(1-piperidin-3-ylethyl)benzamide;hydrochloride
CID 119473927
3,5-diamino-N-(1-cyclopropylethyl)benzamide
CID 61094229
N-(1-cyclopropylethyl)-2-(methylamino)-5-nitrobenzamide
CID 47113861
2-amino-N-(1-cyclopropylethyl)-5-nitropyridine-3-carboxamide
CID 113373704
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
3-chloro-N-(1-cyclopentylethyl)-4-nitrobenzamide
CID 82780449
N-(1-cyclopropylethyl)-1H-pyrrole-3-carboxamide
CID 131176905
methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate
CID 42929266
4-bromo-N-(1-cyclohexylethyl)-3-nitrobenzamide
CID 62407561

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylethyl)-3,5-dinitrobenzamide?
The IUPAC name of N-(1-cyclopropylethyl)-3,5-dinitrobenzamide (CID 47113794) is N-(1-cyclopropylethyl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(1-cyclopropylethyl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(1-cyclopropylethyl)-3,5-dinitrobenzamide is CC(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C1CC1.
What is the InChIKey of N-(1-cyclopropylethyl)-3,5-dinitrobenzamide?
The InChIKey is DXUCIQLSGWAGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-7(8-2-3-8)13-12(16)9-4-10(14(17)18)6-11(5-9)15(19)20/h4-8H,2-3H2,1H3,(H,13,16).
What are the key properties of N-(1-cyclopropylethyl)-3,5-dinitrobenzamide?
N-(1-cyclopropylethyl)-3,5-dinitrobenzamide has a molecular weight of 279.25 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylethyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 47113794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).