N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide

C12H13N5O3 — CID 170486190

IUPACN-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc(C=CCCN=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-9(18)15-11-6-5-10(8-12(11)17(19)20)4-2-3-7-14-16-13/h2,4-6,8H,3,7H2,1H3,(H,15,18)
InChIKeyXOAQGYGFGRNEBP-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.27
Rot. Bonds6

About N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide

N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide (PubChem CID 170486190) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide
PubChem CID170486190
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC NameN-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide
SMILESCC(=O)Nc1ccc(C=CCCN=[N+]=[N-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-9(18)15-11-6-5-10(8-12(11)17(19)20)4-2-3-7-14-16-13/h2,4-6,8H,3,7H2,1H3,(H,15,18)
InChIKeyXOAQGYGFGRNEBP-UHFFFAOYSA-N
XLogP3.27
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-azidobut-1-enyl)-1-methyl-2-nitrobenzene
CID 170485717
5-(4-azidobut-1-enyl)-2-nitrobenzaldehyde
CID 170485944
4-(4-azidobut-1-enyl)-3-nitrobenzaldehyde
CID 170485947
3-(4-acetamido-3-nitrophenyl)prop-2-enamide
CID 169482609
N-[4-(3-azido-1,2-dihydroxypropyl)-2-nitrophenyl]acetamide
CID 170826976
N-[2-(4-azidobut-1-enyl)phenyl]acetamide
CID 170485725
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489127
1-[4-(4-azidobut-1-enyl)phenyl]ethanone
CID 170485177
4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol
CID 170478935
N-[4-[(carbamoylhydrazinylidene)methyl]-2-nitrophenyl]acetamide
CID 168533920
1-[5-(4-azidobut-1-enyl)-2-fluorophenyl]ethanone
CID 170485561
N-[4-(4-formyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489361

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide?
The IUPAC name of N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide (CID 170486190) is N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide.
What is the SMILES notation for N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide?
The canonical SMILES for N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide is CC(=O)Nc1ccc(C=CCCN=[N+]=[N-])cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide?
The InChIKey is XOAQGYGFGRNEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-9(18)15-11-6-5-10(8-12(11)17(19)20)4-2-3-7-14-16-13/h2,4-6,8H,3,7H2,1H3,(H,15,18).
What are the key properties of N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide?
N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide has a molecular weight of 275.27 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-azidobut-1-enyl)-2-nitrophenyl]acetamide is sourced from PubChem (CID 170486190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).