2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-nitrobenzamide

C15H15ClN2O5 — CID 90605055

IUPAC2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-nitrobenzamide
SMILESCC(O)(CNC(=O)c1cc([N+](=O)[O-])ccc1Cl)Cc1ccco1
InChIInChI=1S/C15H15ClN2O5/c1-15(20,8-11-3-2-6-23-11)9-17-14(19)12-7-10(18(21)22)4-5-13(12)16/h2-7,20H,8-9H2,1H3,(H,17,19)
InChIKeyDQEPKHTYLREJAC-UHFFFAOYSA-N
MW338.75 g/mol
LogP2.56
Rot. Bonds6

About 2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-nitrobenzamide

2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-nitrobenzamide (PubChem CID 90605055) 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]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-nitrobenzamide
PubChem CID90605055
Molecular FormulaC15H15ClN2O5
Molecular Weight338.75 g/mol
Exact Mass338.07
IUPAC Name2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-nitrobenzamide
SMILESCC(O)(CNC(=O)c1cc([N+](=O)[O-])ccc1Cl)Cc1ccco1
InChIInChI=1S/C15H15ClN2O5/c1-15(20,8-11-3-2-6-23-11)9-17-14(19)12-7-10(18(21)22)4-5-13(12)16/h2-7,20H,8-9H2,1H3,(H,17,19)
InChIKeyDQEPKHTYLREJAC-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]-4-nitrobenzamide
CID 90605057
4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001336
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide
CID 90605026
3-[(2-chloro-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427112
2-chloro-N-(furan-2-ylmethyl)-4-nitrobenzamide
CID 773667
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3,5-dimethylbenzamide
CID 90604979
2-chloro-5-nitrobenzoate;furan-2-ylmethylazanium
CID 171118088
2-(dimethylamino)-N-[2-(furan-2-yl)-2-hydroxypropyl]-5-nitrobenzamide
CID 111520203
2-(dimethylamino)-N-(furan-2-ylmethyl)-5-nitrobenzamide
CID 9034384
3-bromo-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]benzamide
CID 90605052
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-amino-N-(2,2-dimethylbutyl)-5-nitrobenzamide
CID 103464488

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-nitrobenzamide (CID 90605055) is 2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-nitrobenzamide is CC(O)(CNC(=O)c1cc([N+](=O)[O-])ccc1Cl)Cc1ccco1.
What is the InChIKey of 2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-nitrobenzamide?
The InChIKey is DQEPKHTYLREJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O5/c1-15(20,8-11-3-2-6-23-11)9-17-14(19)12-7-10(18(21)22)4-5-13(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]-5-nitrobenzamide?
2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-5-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]-5-nitrobenzamide is sourced from PubChem (CID 90605055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).