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

C15H15ClN2O5 — CID 90605057

IUPAC2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide
SMILESCC(O)(CNC(=O)c1ccc([N+](=O)[O-])cc1Cl)Cc1ccco1
InChIInChI=1S/C15H15ClN2O5/c1-15(20,8-11-3-2-6-23-11)9-17-14(19)12-5-4-10(18(21)22)7-13(12)16/h2-7,20H,8-9H2,1H3,(H,17,19)
InChIKeyIYKKMVSKSDHYEE-UHFFFAOYSA-N
MW338.75 g/mol
LogP2.56
Rot. Bonds6

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

2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide (PubChem CID 90605057) has the molecular formula C15H15ClN2O5 and a molecular weight of 338.75 g/mol. Its IUPAC name is 2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide
PubChem CID90605057
Molecular FormulaC15H15ClN2O5
Molecular Weight338.75 g/mol
Exact Mass338.07
IUPAC Name2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide
SMILESCC(O)(CNC(=O)c1ccc([N+](=O)[O-])cc1Cl)Cc1ccco1
InChIInChI=1S/C15H15ClN2O5/c1-15(20,8-11-3-2-6-23-11)9-17-14(19)12-5-4-10(18(21)22)7-13(12)16/h2-7,20H,8-9H2,1H3,(H,17,19)
InChIKeyIYKKMVSKSDHYEE-UHFFFAOYSA-N
XLogP2.56
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 52.56
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

2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-nitrobenzamide
CID 90605055
2-chloro-N-(furan-2-ylmethyl)-4-nitrobenzamide
CID 773667
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide
CID 90605026
4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001336
2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide
CID 78867811
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3,5-dimethylbenzamide
CID 90604979
N-(2-amino-2-ethylbutyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119640742
2-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
CID 90498003
2-chloro-N-[2-(3-chlorophenyl)-2-methoxypropyl]-4-nitrobenzamide
CID 90599943
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
3-bromo-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]benzamide
CID 90605052

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide (CID 90605057) is 2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide is CC(O)(CNC(=O)c1ccc([N+](=O)[O-])cc1Cl)Cc1ccco1.
What is the InChIKey of 2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide?
The InChIKey is IYKKMVSKSDHYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O5/c1-15(20,8-11-3-2-6-23-11)9-17-14(19)12-5-4-10(18(21)22)7-13(12)16/h2-7,20H,8-9H2,1H3,(H,17,19).
What are the key properties of 2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide?
2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide has a molecular weight of 338.75 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide is sourced from PubChem (CID 90605057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).