methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate

C11H10N4O4 — CID 169462624

IUPACmethyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C=CCN=[N+]=[N-]
InChIInChI=1S/C11H10N4O4/c1-19-11(16)10-7-9(15(17)18)5-4-8(10)3-2-6-13-14-12/h2-5,7H,6H2,1H3
InChIKeyGHYSPOAVRPQHEA-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.70
Rot. Bonds5

About methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate

methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate (PubChem CID 169462624) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate
PubChem CID169462624
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Namemethyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C=CCN=[N+]=[N-]
InChIInChI=1S/C11H10N4O4/c1-19-11(16)10-7-9(15(17)18)5-4-8(10)3-2-6-13-14-12/h2-5,7H,6H2,1H3
InChIKeyGHYSPOAVRPQHEA-UHFFFAOYSA-N
XLogP2.70
TPSA118.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate
CID 170498363
2-(3-azidoprop-1-enyl)-1-fluoro-4-nitrobenzene
CID 169462122
methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170826983
methyl 4-(3-azidoprop-1-enyl)-3-hydroxybenzoate
CID 169462797
methyl 2-(2-diazoacetyl)-5-nitrobenzoate
CID 71430430
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
2-(3-azidoprop-1-enyl)-6-methyl-4-nitroaniline
CID 169462307
methyl 3-azido-2-methyl-5-nitrobenzoate
CID 150071951
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
1-(3-azidoprop-1-enyl)-2-chloro-4-methoxy-5-nitrobenzene
CID 169462596
1-(3-azidoprop-1-enyl)-3-methyl-5-nitrobenzene
CID 169462162
methyl 4-(3-azidoprop-1-enyl)-1H-pyrazole-5-carboxylate
CID 169461710

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate?
The IUPAC name of methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate (CID 169462624) is methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate?
The canonical SMILES for methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1C=CCN=[N+]=[N-].
What is the InChIKey of methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate?
The InChIKey is GHYSPOAVRPQHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c1-19-11(16)10-7-9(15(17)18)5-4-8(10)3-2-6-13-14-12/h2-5,7H,6H2,1H3.
What are the key properties of methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate?
methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate has a molecular weight of 262.23 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate is sourced from PubChem (CID 169462624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).