2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide

C14H18N2O5 — CID 173482683

IUPAC2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide
SMILESC/C(=C/C(C)(C)O)NC(=O)c1cc([N+](=O)[O-])ccc1CO
InChIInChI=1S/C14H18N2O5/c1-9(7-14(2,3)19)15-13(18)12-6-11(16(20)21)5-4-10(12)8-17/h4-7,17,19H,8H2,1-3H3,(H,15,18)/b9-7-
InChIKeyXEWUAAPAXQTOFC-CLFYSBASSA-N
MW294.31 g/mol
LogP1.49
Rot. Bonds5

About 2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide

2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide (PubChem CID 173482683) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide
PubChem CID173482683
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide
SMILESC/C(=C/C(C)(C)O)NC(=O)c1cc([N+](=O)[O-])ccc1CO
InChIInChI=1S/C14H18N2O5/c1-9(7-14(2,3)19)15-13(18)12-6-11(16(20)21)5-4-10(12)8-17/h4-7,17,19H,8H2,1-3H3,(H,15,18)/b9-7-
InChIKeyXEWUAAPAXQTOFC-CLFYSBASSA-N
XLogP1.49
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.49
H-Bond Donors ≤ 53
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-(2,2-difluoropropyl)-2-[2-(hydroxymethyl)-4-nitrophenyl]acetamide
CID 90073874
(2-isocyano-4-nitrophenyl)methanol
CID 23398293
4-[(2-chloro-5-nitrobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001336
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582
2-amino-N-(2,2-dimethylbutyl)-5-nitrobenzamide
CID 103464488
2-(2-bromo-4-nitrophenyl)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 71972458
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-(3-nitrophenyl)acetamide
CID 103840058
3-[(2-chloro-4-nitrophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66187647
2-chloro-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 2668692
2-(hydroxymethyl)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 162727781
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide?
The IUPAC name of 2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide (CID 173482683) is 2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide?
The canonical SMILES for 2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide is C/C(=C/C(C)(C)O)NC(=O)c1cc([N+](=O)[O-])ccc1CO.
What is the InChIKey of 2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide?
The InChIKey is XEWUAAPAXQTOFC-CLFYSBASSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(7-14(2,3)19)15-13(18)12-6-11(16(20)21)5-4-10(12)8-17/h4-7,17,19H,8H2,1-3H3,(H,15,18)/b9-7-.
What are the key properties of 2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide?
2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide has a molecular weight of 294.31 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-[(Z)-4-hydroxy-4-methylpent-2-en-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 173482683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).