5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide

C13H16N2O4 — CID 107076321

IUPAC5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1cc(O)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H16N2O4/c1-4-7-14(9(2)3)13(17)11-8-10(16)5-6-12(11)15(18)19/h4-6,8-9,16H,1,7H2,2-3H3
InChIKeyXQGJXYJGJOGABB-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.34
Rot. Bonds5

About 5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide

5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide (PubChem CID 107076321) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide
PubChem CID107076321
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide
SMILESC=CCN(C(=O)c1cc(O)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H16N2O4/c1-4-7-14(9(2)3)13(17)11-8-10(16)5-6-12(11)15(18)19/h4-6,8-9,16H,1,7H2,2-3H3
InChIKeyXQGJXYJGJOGABB-UHFFFAOYSA-N
XLogP2.34
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide
CID 113367106
5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide
CID 107076611
N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide
CID 55041640
5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide
CID 62185663
5-fluoro-2-nitro-N-propan-2-yl-N-propylbenzamide
CID 60876599
5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 102741853
N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide
CID 80665059
5-hydroxy-N-(2-methylbutyl)-2-nitrobenzamide
CID 102741753
5-hydroxy-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 107076447
5-fluoro-2-nitro-N-pentyl-N-propan-2-ylbenzamide
CID 61052173
5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 107076426

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide?
The IUPAC name of 5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide (CID 107076321) is 5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide.
What is the SMILES notation for 5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide?
The canonical SMILES for 5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide is C=CCN(C(=O)c1cc(O)ccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide?
The InChIKey is XQGJXYJGJOGABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-4-7-14(9(2)3)13(17)11-8-10(16)5-6-12(11)15(18)19/h4-6,8-9,16H,1,7H2,2-3H3.
What are the key properties of 5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide?
5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide has a molecular weight of 264.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide is sourced from PubChem (CID 107076321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).