N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide

C13H15ClN2O4 — CID 104784801

IUPACN-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NCC(Cl)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O4/c1-20-12-6-9(4-5-11(12)16(18)19)13(17)15-7-10(14)8-2-3-8/h4-6,8,10H,2-3,7H2,1H3,(H,15,17)
InChIKeyLCKDSXABGROWEE-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.35
Rot. Bonds6

About N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide

N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide (PubChem CID 104784801) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide
PubChem CID104784801
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC NameN-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NCC(Cl)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN2O4/c1-20-12-6-9(4-5-11(12)16(18)19)13(17)15-7-10(14)8-2-3-8/h4-6,8,10H,2-3,7H2,1H3,(H,15,17)
InChIKeyLCKDSXABGROWEE-UHFFFAOYSA-N
XLogP2.35
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydroxypropyl)-3-methoxy-4-nitrobenzamide
CID 90285139
N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 115749189
N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 104784829
2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 106107728
N-(2-cyanopropyl)-3-methoxy-4-nitrobenzamide
CID 115621263
N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119997019
N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide
CID 104784809
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119620212
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512053
N-[(3-bromocyclopentyl)methyl]-3-methoxy-4-nitrobenzamide
CID 106128710
3-methoxy-4-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 115736888

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide (CID 104784801) is N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide is COc1cc(C(=O)NCC(Cl)C2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide?
The InChIKey is LCKDSXABGROWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-20-12-6-9(4-5-11(12)16(18)19)13(17)15-7-10(14)8-2-3-8/h4-6,8,10H,2-3,7H2,1H3,(H,15,17).
What are the key properties of N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide?
N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide has a molecular weight of 298.73 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 104784801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).