2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide

C14H20N2O5 — CID 81396003

IUPAC2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide
SMILESCCOc1cccc([N+](=O)[O-])c1C(=O)NC(C)CCCO
InChIInChI=1S/C14H20N2O5/c1-3-21-12-8-4-7-11(16(19)20)13(12)14(18)15-10(2)6-5-9-17/h4,7-8,10,17H,3,5-6,9H2,1-2H3,(H,15,18)
InChIKeyPSRCRABXUBNLLN-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.88
Rot. Bonds8

About 2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide

2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide (PubChem CID 81396003) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide.

Molecular Properties

Compound Name2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide
PubChem CID81396003
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide
SMILESCCOc1cccc([N+](=O)[O-])c1C(=O)NC(C)CCCO
InChIInChI=1S/C14H20N2O5/c1-3-21-12-8-4-7-11(16(19)20)13(12)14(18)15-10(2)6-5-9-17/h4,7-8,10,17H,3,5-6,9H2,1-2H3,(H,15,18)
InChIKeyPSRCRABXUBNLLN-UHFFFAOYSA-N
XLogP1.88
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.88
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-[(2R)-1-hydroxypropan-2-yl]-2-methoxy-6-nitrobenzamide
CID 81413714
N-(2,2-difluoro-3-hydroxypropyl)-2-ethoxy-6-nitrobenzamide
CID 106168192
2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide
CID 81414197
3-[(2-ethoxy-6-nitrobenzoyl)amino]propanoic acid
CID 81421028
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-6-nitrobenzamide
CID 81414526
2-amino-N-(5-hydroxypentan-2-yl)-6-methoxybenzamide
CID 81420758
N-cyclopropyl-2-ethoxy-N-(2-hydroxyethyl)-6-nitrobenzamide
CID 81395443
N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide
CID 115283580
N-[(2R)-2-hydroxypropyl]-2-methoxy-6-nitrobenzamide
CID 83058004
3-methoxy-2-[(2-methoxy-6-nitrobenzoyl)amino]propanoic acid
CID 81395438
2-(2-ethoxy-6-nitrophenyl)acetic acid
CID 84689611
2-nitro-6-octadecoxybenzoic acid
CID 68844040

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide?
The IUPAC name of 2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide (CID 81396003) is 2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide.
What is the SMILES notation for 2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide?
The canonical SMILES for 2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide is CCOc1cccc([N+](=O)[O-])c1C(=O)NC(C)CCCO.
What is the InChIKey of 2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide?
The InChIKey is PSRCRABXUBNLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-3-21-12-8-4-7-11(16(19)20)13(12)14(18)15-10(2)6-5-9-17/h4,7-8,10,17H,3,5-6,9H2,1-2H3,(H,15,18).
What are the key properties of 2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide?
2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide has a molecular weight of 296.32 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-(5-hydroxypentan-2-yl)-6-nitrobenzamide is sourced from PubChem (CID 81396003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).