5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide

C13H16N2O4 — CID 107076611

IUPAC5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide
SMILESC=CCCCN(C)C(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-3-4-5-8-14(2)13(17)11-9-10(16)6-7-12(11)15(18)19/h3,6-7,9,16H,1,4-5,8H2,2H3
InChIKeyFRLCPAWYAOZOFQ-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.34
Rot. Bonds6

About 5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide

5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide (PubChem CID 107076611) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide.

Molecular Properties

Compound Name5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide
PubChem CID107076611
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide
SMILESC=CCCCN(C)C(=O)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O4/c1-3-4-5-8-14(2)13(17)11-9-10(16)6-7-12(11)15(18)19/h3,6-7,9,16H,1,4-5,8H2,2H3
InChIKeyFRLCPAWYAOZOFQ-UHFFFAOYSA-N
XLogP2.34
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide
CID 107122329
2-chloro-N-methyl-4-nitro-N-pent-4-enylbenzamide
CID 115640319
5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide
CID 107076321
5-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 102741853
N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
5-hydroxy-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-nitrobenzamide
CID 102741846
N-(3-chloropropyl)-N,5-dimethyl-2-nitrobenzamide
CID 114230809
N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide
CID 102740857
N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide
CID 102741569
5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301
5-chloro-2-fluoro-N-methyl-N-pent-4-enylbenzamide
CID 115640332
5-amino-N-ethyl-N-methyl-2-nitrobenzamide
CID 62154758

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide?
The IUPAC name of 5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide (CID 107076611) is 5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide.
What is the SMILES notation for 5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide?
The canonical SMILES for 5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide is C=CCCCN(C)C(=O)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of 5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide?
The InChIKey is FRLCPAWYAOZOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-4-5-8-14(2)13(17)11-9-10(16)6-7-12(11)15(18)19/h3,6-7,9,16H,1,4-5,8H2,2H3.
What are the key properties of 5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide?
5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide has a molecular weight of 264.28 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide is sourced from PubChem (CID 107076611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).