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

C12H14N2O4 — CID 113237672

IUPAC3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide
SMILESC=CCC(C)NC(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C12H14N2O4/c1-3-4-8(2)13-12(16)9-5-6-10(14(17)18)11(15)7-9/h3,5-8,15H,1,4H2,2H3,(H,13,16)
InChIKeyMNVRYTYUBGGVJA-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.99
Rot. Bonds5

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

3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide (PubChem CID 113237672) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide.

Molecular Properties

Compound Name3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide
PubChem CID113237672
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide
SMILESC=CCC(C)NC(=O)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C12H14N2O4/c1-3-4-8(2)13-12(16)9-5-6-10(14(17)18)11(15)7-9/h3,5-8,15H,1,4H2,2H3,(H,13,16)
InChIKeyMNVRYTYUBGGVJA-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

3-hydroxy-4-methyl-N-pent-4-en-2-ylbenzamide
CID 115993829
3-hydroxy-4-iodo-N-pent-4-en-2-ylbenzamide
CID 104628600
N-[1-(4-bromophenyl)ethyl]-3-hydroxy-4-nitrobenzamide
CID 24544683
2-hydroxy-3-nitro-N-pent-4-en-2-ylbenzamide
CID 103800269
3-hydroxy-4-nitro-N-[(2S)-1-(2,2,2-trifluoroethoxy)propan-2-yl]benzamide
CID 95044749
3-hydroxy-N-[(2S,4R)-4-hydroxy-4-thiophen-2-ylbutan-2-yl]-4-nitrobenzamide
CID 124597022
3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
CID 27556731
3-hydroxy-4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 18231117
3,5-dihydroxy-N-pent-4-en-2-ylbenzamide
CID 104939027
4-fluoro-N-pent-4-en-2-ylbenzamide
CID 115631330
N-pent-4-en-2-yl-1H-indole-5-carboxamide
CID 113237404
2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid
CID 104783331

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide?
The IUPAC name of 3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide (CID 113237672) is 3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide.
What is the SMILES notation for 3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide?
The canonical SMILES for 3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide is C=CCC(C)NC(=O)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide?
The InChIKey is MNVRYTYUBGGVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-3-4-8(2)13-12(16)9-5-6-10(14(17)18)11(15)7-9/h3,5-8,15H,1,4H2,2H3,(H,13,16).
What are the key properties of 3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide?
3-hydroxy-4-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 3-hydroxy-4-nitro-N-pent-4-en-2-ylbenzamide is sourced from PubChem (CID 113237672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).