N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide

C16H14N2O5 — CID 99628312

IUPACN-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide
SMILESO=C(NC[C@@H]1Cc2ccccc2O1)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C16H14N2O5/c19-15-12(5-3-6-13(15)18(21)22)16(20)17-9-11-8-10-4-1-2-7-14(10)23-11/h1-7,11,19H,8-9H2,(H,17,20)/t11-/m0/s1
InChIKeyHOZUHXHVAKSATG-NSHDSACASA-N
MW314.30 g/mol
LogP2.03
Rot. Bonds4

About N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide

N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide (PubChem CID 99628312) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide
PubChem CID99628312
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC NameN-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide
SMILESO=C(NC[C@@H]1Cc2ccccc2O1)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C16H14N2O5/c19-15-12(5-3-6-13(15)18(21)22)16(20)17-9-11-8-10-4-1-2-7-14(10)23-11/h1-7,11,19H,8-9H2,(H,17,20)/t11-/m0/s1
InChIKeyHOZUHXHVAKSATG-NSHDSACASA-N
XLogP2.03
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.03
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-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methyl-3-nitrobenzamide
CID 51938161
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-fluoro-3-methylbenzamide
CID 80710892
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 37294905
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111948865
2-amino-5-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide
CID 61140365
2-hydroxy-N-[(4-methylmorpholin-2-yl)methyl]-3-nitrobenzamide
CID 103800166
2-bromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-6-fluorobenzamide
CID 115678361
2-hydroxy-N-[(1-methylpiperidin-4-yl)methyl]-3-nitrobenzamide
CID 103800178
2-(cyclopropylmethoxy)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide
CID 86877169
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-nitrophenyl)methyl]urea
CID 86855198
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 53499843
3,5-dibromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide
CID 107980334

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide?
The IUPAC name of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide (CID 99628312) is N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide.
What is the SMILES notation for N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide?
The canonical SMILES for N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide is O=C(NC[C@@H]1Cc2ccccc2O1)c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide?
The InChIKey is HOZUHXHVAKSATG-NSHDSACASA-N. The full InChI is InChI=1S/C16H14N2O5/c19-15-12(5-3-6-13(15)18(21)22)16(20)17-9-11-8-10-4-1-2-7-14(10)23-11/h1-7,11,19H,8-9H2,(H,17,20)/t11-/m0/s1.
What are the key properties of N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide?
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide has a molecular weight of 314.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-hydroxy-3-nitrobenzamide is sourced from PubChem (CID 99628312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).