N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide

C15H18N2O4 — CID 103711997

IUPACN-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide
SMILESO=C(NCC(C1CC1)C1CC1)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C15H18N2O4/c18-14-7-11(5-6-13(14)17(20)21)15(19)16-8-12(9-1-2-9)10-3-4-10/h5-7,9-10,12,18H,1-4,8H2,(H,16,19)
InChIKeyMTWCBZMEFVFKNU-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.47
Rot. Bonds6

About N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide

N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide (PubChem CID 103711997) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide
PubChem CID103711997
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC NameN-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide
SMILESO=C(NCC(C1CC1)C1CC1)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C15H18N2O4/c18-14-7-11(5-6-13(14)17(20)21)15(19)16-8-12(9-1-2-9)10-3-4-10/h5-7,9-10,12,18H,1-4,8H2,(H,16,19)
InChIKeyMTWCBZMEFVFKNU-UHFFFAOYSA-N
XLogP2.47
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.47
H-Bond Donors ≤ 52
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

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CID 17409199
3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide
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3-chloro-N-(2-cyclopropylpropyl)-4-nitrobenzamide
CID 115868875
3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
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N-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide
CID 37204760
3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
CID 24639919
N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide
CID 104784801
N-[2-(diethylamino)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide
CID 18167201
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-hydroxy-4-nitrobenzamide
CID 24640224
3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
3-hydroxy-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103756097
3-hydroxy-4-nitro-N-[(1S)-1-[(3S)-oxolan-3-yl]ethyl]benzamide
CID 99774885

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide?
The IUPAC name of N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide (CID 103711997) is N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide.
What is the SMILES notation for N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide?
The canonical SMILES for N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide is O=C(NCC(C1CC1)C1CC1)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide?
The InChIKey is MTWCBZMEFVFKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-14-7-11(5-6-13(14)17(20)21)15(19)16-8-12(9-1-2-9)10-3-4-10/h5-7,9-10,12,18H,1-4,8H2,(H,16,19).
What are the key properties of N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide?
N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide has a molecular weight of 290.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide is sourced from PubChem (CID 103711997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).