2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide

C13H11ClN2O5 — CID 78867811

IUPAC2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide
SMILESO=C(NCC(O)c1ccco1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H11ClN2O5/c14-10-6-8(16(19)20)3-4-9(10)13(18)15-7-11(17)12-2-1-5-21-12/h1-6,11,17H,7H2,(H,15,18)
InChIKeyZFTKLCMMNPDLBM-UHFFFAOYSA-N
MW310.69 g/mol
LogP2.30
Rot. Bonds5

About 2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide

2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide (PubChem CID 78867811) has the molecular formula C13H11ClN2O5 and a molecular weight of 310.69 g/mol. Its IUPAC name is 2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide
PubChem CID78867811
Molecular FormulaC13H11ClN2O5
Molecular Weight310.69 g/mol
Exact Mass310.04
IUPAC Name2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide
SMILESO=C(NCC(O)c1ccco1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H11ClN2O5/c14-10-6-8(16(19)20)3-4-9(10)13(18)15-7-11(17)12-2-1-5-21-12/h1-6,11,17H,7H2,(H,15,18)
InChIKeyZFTKLCMMNPDLBM-UHFFFAOYSA-N
XLogP2.30
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.69
LogP ≤ 52.30
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-(furan-2-ylmethyl)-4-nitrobenzamide
CID 773667
3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66165217
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103879220
(2-chloro-4-nitrophenyl)-(furan-2-yl)methanone
CID 18967626
2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
CID 115759396
1-(furan-2-yl)-2-[(3-nitrophenyl)methylamino]ethanol
CID 60760616
1-[2-(furan-2-yl)-2-hydroxyethyl]-3-(2-methyl-5-nitrophenyl)urea
CID 110890326
2-chloro-N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-4-nitrobenzamide
CID 90605057
2-[[(2-chloro-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 65219125
2-chloro-N-[(2S)-2-ethylhexyl]-4-nitrobenzamide
CID 2286765
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methoxypropanoic acid
CID 106108115

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide (CID 78867811) is 2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide is O=C(NCC(O)c1ccco1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide?
The InChIKey is ZFTKLCMMNPDLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O5/c14-10-6-8(16(19)20)3-4-9(10)13(18)15-7-11(17)12-2-1-5-21-12/h1-6,11,17H,7H2,(H,15,18).
What are the key properties of 2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide?
2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide has a molecular weight of 310.69 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-4-nitrobenzamide is sourced from PubChem (CID 78867811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).