N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide

C16H18N2O5 — CID 90605026

IUPACN-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(C)(O)Cc2ccco2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O5/c1-11-8-12(5-6-14(11)18(21)22)15(19)17-10-16(2,20)9-13-4-3-7-23-13/h3-8,20H,9-10H2,1-2H3,(H,17,19)
InChIKeyZAPVTOAUCWQMTN-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.22
Rot. Bonds6

About N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide

N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide (PubChem CID 90605026) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide
PubChem CID90605026
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC NameN-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(C)(O)Cc2ccco2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N2O5/c1-11-8-12(5-6-14(11)18(21)22)15(19)17-10-16(2,20)9-13-4-3-7-23-13/h3-8,20H,9-10H2,1-2H3,(H,17,19)
InChIKeyZAPVTOAUCWQMTN-UHFFFAOYSA-N
XLogP2.22
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
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-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3,5-dimethylbenzamide
CID 90604979
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide
CID 90500968
N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
CID 111334968
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
3-bromo-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]benzamide
CID 90605052
methyl 4-[[(2R)-3-(furan-2-yl)-2-hydroxy-2-methylpropyl]carbamoyl]benzoate
CID 99872592
2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-nitrobenzamide
CID 90605055
4-(dimethylamino)-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]benzamide
CID 90604997
N-[4-(furan-2-ylmethylcarbamoylamino)phenyl]-3-methyl-4-nitrobenzamide
CID 46525396
2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide
CID 90605057
N-[(2S)-3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-(trifluoromethyl)benzamide
CID 99872611

Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide (CID 90605026) is N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCC(C)(O)Cc2ccco2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide?
The InChIKey is ZAPVTOAUCWQMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-11-8-12(5-6-14(11)18(21)22)15(19)17-10-16(2,20)9-13-4-3-7-23-13/h3-8,20H,9-10H2,1-2H3,(H,17,19).
What are the key properties of N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide?
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide has a molecular weight of 318.33 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 90605026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).