2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide

C12H14N2O4 — CID 103800269

IUPAC2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide
SMILESC=CCC(C)NC(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C12H14N2O4/c1-3-5-8(2)13-12(16)9-6-4-7-10(11(9)15)14(17)18/h3-4,6-8,15H,1,5H2,2H3,(H,13,16)
InChIKeyUJRKYPWOHZDMQD-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.99
Rot. Bonds5

About 2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide

2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide (PubChem CID 103800269) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide.

Molecular Properties

Compound Name2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide
PubChem CID103800269
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide
SMILESC=CCC(C)NC(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C12H14N2O4/c1-3-5-8(2)13-12(16)9-6-4-7-10(11(9)15)14(17)18/h3-4,6-8,15H,1,5H2,2H3,(H,13,16)
InChIKeyUJRKYPWOHZDMQD-UHFFFAOYSA-N
XLogP1.99
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
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-hydroxy-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104862632
N-(3-ethylpentan-2-yl)-2-hydroxy-3-nitrobenzamide
CID 102741844
2,6-dihydroxy-N-pent-4-en-2-ylbenzamide
CID 103890504
3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide
CID 113237672
N-[1-(furan-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide
CID 103799854
2-hydroxy-3-nitrobenzohydrazide
CID 11367606
CID 58418423
CID 58418423
2-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide
CID 99717080
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide
CID 113322559
2-hydroxy-3-nitro-N,N-bis(prop-2-enyl)benzamide
CID 103800385

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide?
The IUPAC name of 2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide (CID 103800269) is 2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide.
What is the SMILES notation for 2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide?
The canonical SMILES for 2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide is C=CCC(C)NC(=O)c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of 2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide?
The InChIKey is UJRKYPWOHZDMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-3-5-8(2)13-12(16)9-6-4-7-10(11(9)15)14(17)18/h3-4,6-8,15H,1,5H2,2H3,(H,13,16).
What are the key properties of 2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide?
2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide has a molecular weight of 250.25 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide is sourced from PubChem (CID 103800269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).