2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide

C20H18N2O4 — CID 90576885

IUPAC2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O4/c1-2-9-16-10-3-6-13-19(16)26-15-8-7-14-21-20(23)17-11-4-5-12-18(17)22(24)25/h2-6,10-13H,1,9,14-15H2,(H,21,23)
InChIKeyIPIICQSLVLFLOQ-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.14
Rot. Bonds7

About 2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide

2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide (PubChem CID 90576885) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
PubChem CID90576885
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H18N2O4/c1-2-9-16-10-3-6-13-19(16)26-15-8-7-14-21-20(23)17-11-4-5-12-18(17)22(24)25/h2-6,10-13H,1,9,14-15H2,(H,21,23)
InChIKeyIPIICQSLVLFLOQ-UHFFFAOYSA-N
XLogP3.14
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.14
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethoxy-2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576956
2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576877
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide
CID 90580480
2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131573
5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576963
1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
CID 90576778
2,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576964
4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576857
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576897
4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131581
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide
CID 90576758

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The IUPAC name of 2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide (CID 90576885) is 2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide.
What is the SMILES notation for 2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The canonical SMILES for 2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide is C=CCc1ccccc1OCC#CCNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The InChIKey is IPIICQSLVLFLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-2-9-16-10-3-6-13-19(16)26-15-8-7-14-21-20(23)17-11-4-5-12-18(17)22(24)25/h2-6,10-13H,1,9,14-15H2,(H,21,23).
What are the key properties of 2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide has a molecular weight of 350.37 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide is sourced from PubChem (CID 90576885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).