N-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide

C16H16N2O5 — CID 139076253

IUPACN-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide
SMILESCOc1ccc(O)c([C@@H](NC(C)=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16N2O5/c1-10(19)17-16(11-4-3-5-12(8-11)18(21)22)14-9-13(23-2)6-7-15(14)20/h3-9,16,20H,1-2H3,(H,17,19)/t16-/m0/s1
InChIKeyGUDXAVYKZGCIEH-INIZCTEOSA-N
MW316.31 g/mol
LogP2.53
Rot. Bonds5

About N-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide

N-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide (PubChem CID 139076253) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is N-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide
PubChem CID139076253
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC NameN-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide
SMILESCOc1ccc(O)c([C@@H](NC(C)=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H16N2O5/c1-10(19)17-16(11-4-3-5-12(8-11)18(21)22)14-9-13(23-2)6-7-15(14)20/h3-9,16,20H,1-2H3,(H,17,19)/t16-/m0/s1
InChIKeyGUDXAVYKZGCIEH-INIZCTEOSA-N
XLogP2.53
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxyphenyl)-(4-nitrophenyl)methyl]acetamide
CID 53412405
(2,4-dimethoxyphenyl)-(3-nitrophenyl)methanamine
CID 70193845
(3R)-3-[[2-(4-methoxyphenyl)acetyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 1271486
1,3-dinitrobenzene;3-methoxyphenol
CID 174564755
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
4-methoxy-2-[(3-nitroanilino)methyl]phenol
CID 43717902
dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 26975254
N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]-1-(3,4,5-trifluorophenyl)ethanamine
CID 18334139
N-(2-acetamido-5-methoxyphenyl)-3-nitrobenzamide
CID 51092432
methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
(1R)-1-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)-(3-nitrophenyl)methyl]ethanamine
CID 70189816
2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid
CID 110823437

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide?
The IUPAC name of N-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide (CID 139076253) is N-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide.
What is the SMILES notation for N-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide?
The canonical SMILES for N-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide is COc1ccc(O)c([C@@H](NC(C)=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide?
The InChIKey is GUDXAVYKZGCIEH-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-10(19)17-16(11-4-3-5-12(8-11)18(21)22)14-9-13(23-2)6-7-15(14)20/h3-9,16,20H,1-2H3,(H,17,19)/t16-/m0/s1.
What are the key properties of N-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide?
N-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide has a molecular weight of 316.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 139076253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).