N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide

C12H16N2O5 — CID 104981317

IUPACN-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide
SMILESCC[C@@H](CO)NC(=O)c1cccc([N+](=O)[O-])c1OC
InChIInChI=1S/C12H16N2O5/c1-3-8(7-15)13-12(16)9-5-4-6-10(14(17)18)11(9)19-2/h4-6,8,15H,3,7H2,1-2H3,(H,13,16)/t8-/m0/s1
InChIKeyXFCPKSHKLLPQDV-QMMMGPOBSA-N
MW268.27 g/mol
LogP1.10
Rot. Bonds6

About N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide

N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide (PubChem CID 104981317) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide
PubChem CID104981317
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC NameN-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide
SMILESCC[C@@H](CO)NC(=O)c1cccc([N+](=O)[O-])c1OC
InChIInChI=1S/C12H16N2O5/c1-3-8(7-15)13-12(16)9-5-4-6-10(14(17)18)11(9)19-2/h4-6,8,15H,3,7H2,1-2H3,(H,13,16)/t8-/m0/s1
InChIKeyXFCPKSHKLLPQDV-QMMMGPOBSA-N
XLogP1.10
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.10
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-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide
CID 107856634
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-6-nitrobenzamide
CID 81414526
ethane;2-methoxy-N-methyl-3-nitrobenzamide
CID 143076658
(2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 107833599
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
2-nitro-N-(1-phenylbutan-2-yl)benzamide
CID 2972781
N-(4-ethyl-1H-pyrazol-5-yl)-2-methoxy-3-nitrobenzamide
CID 104620300
N-(2-hydroxy-4-methylpentyl)-2-methoxy-3-nitrobenzamide
CID 107155337
N-but-3-yn-2-yl-2-ethoxy-3-nitrobenzamide
CID 114419001
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
N-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-nitrobenzamide
CID 81413714
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide
CID 43886215

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide?
The IUPAC name of N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide (CID 104981317) is N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide is CC[C@@H](CO)NC(=O)c1cccc([N+](=O)[O-])c1OC.
What is the InChIKey of N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide?
The InChIKey is XFCPKSHKLLPQDV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-3-8(7-15)13-12(16)9-5-4-6-10(14(17)18)11(9)19-2/h4-6,8,15H,3,7H2,1-2H3,(H,13,16)/t8-/m0/s1.
What are the key properties of N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide?
N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide has a molecular weight of 268.27 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide is sourced from PubChem (CID 104981317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).