dimethyl 2-(2-carbonazidoyl-4-nitronaphthalen-1-yl)propanedioate

C16H12N4O7 — CID 11793618

IUPACdimethyl 2-(2-carbonazidoyl-4-nitronaphthalen-1-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c(C(=O)N=[N+]=[N-])cc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C16H12N4O7/c1-26-15(22)13(16(23)27-2)12-9-6-4-3-5-8(9)11(20(24)25)7-10(12)14(21)18-19-17/h3-7,13H,1-2H3
InChIKeyYAMVDTJPTLUZPV-UHFFFAOYSA-N
MW372.29 g/mol
LogP2.63
Rot. Bonds5

About dimethyl 2-(2-carbonazidoyl-4-nitronaphthalen-1-yl)propanedioate

dimethyl 2-(2-carbonazidoyl-4-nitronaphthalen-1-yl)propanedioate (PubChem CID 11793618) has the molecular formula C16H12N4O7 and a molecular weight of 372.29 g/mol. Its IUPAC name is dimethyl 2-(2-carbonazidoyl-4-nitronaphthalen-1-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-carbonazidoyl-4-nitronaphthalen-1-yl)propanedioate
PubChem CID11793618
Molecular FormulaC16H12N4O7
Molecular Weight372.29 g/mol
Exact Mass372.07
IUPAC Namedimethyl 2-(2-carbonazidoyl-4-nitronaphthalen-1-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1c(C(=O)N=[N+]=[N-])cc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C16H12N4O7/c1-26-15(22)13(16(23)27-2)12-9-6-4-3-5-8(9)11(20(24)25)7-10(12)14(21)18-19-17/h3-7,13H,1-2H3
InChIKeyYAMVDTJPTLUZPV-UHFFFAOYSA-N
XLogP2.63
TPSA161.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[Di(methoxycarbonyl)-methyl]-4-nitronaphthalene-2-carboxylic acid
CID 10521564
Dimethyl 2-(2-nitronaphthalen-1-yl)propanedioate
CID 85839337
2-(1-Methoxypropan-2-yl)-3-(4-methylphenyl)-5-nitrobenzamide
CID 152597108
dimethyl 5-nitro-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate
CID 5249346

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-carbonazidoyl-4-nitronaphthalen-1-yl)propanedioate?
The IUPAC name of dimethyl 2-(2-carbonazidoyl-4-nitronaphthalen-1-yl)propanedioate (CID 11793618) is dimethyl 2-(2-carbonazidoyl-4-nitronaphthalen-1-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(2-carbonazidoyl-4-nitronaphthalen-1-yl)propanedioate?
The canonical SMILES for dimethyl 2-(2-carbonazidoyl-4-nitronaphthalen-1-yl)propanedioate is COC(=O)C(C(=O)OC)c1c(C(=O)N=[N+]=[N-])cc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of dimethyl 2-(2-carbonazidoyl-4-nitronaphthalen-1-yl)propanedioate?
The InChIKey is YAMVDTJPTLUZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O7/c1-26-15(22)13(16(23)27-2)12-9-6-4-3-5-8(9)11(20(24)25)7-10(12)14(21)18-19-17/h3-7,13H,1-2H3.
What are the key properties of dimethyl 2-(2-carbonazidoyl-4-nitronaphthalen-1-yl)propanedioate?
dimethyl 2-(2-carbonazidoyl-4-nitronaphthalen-1-yl)propanedioate has a molecular weight of 372.29 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-carbonazidoyl-4-nitronaphthalen-1-yl)propanedioate is sourced from PubChem (CID 11793618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).