methyl 7-nitro-1H-indole-5-carboxylate

C10H8N2O4 — CID 123135670

IUPACmethyl 7-nitro-1H-indole-5-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c2[nH]ccc2c1
InChIInChI=1S/C10H8N2O4/c1-16-10(13)7-4-6-2-3-11-9(6)8(5-7)12(14)15/h2-5,11H,1H3
InChIKeyWPZUBZHDSRUYFB-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.86
Rot. Bonds2

About methyl 7-nitro-1H-indole-5-carboxylate

methyl 7-nitro-1H-indole-5-carboxylate (PubChem CID 123135670) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is methyl 7-nitro-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-nitro-1H-indole-5-carboxylate
PubChem CID123135670
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Namemethyl 7-nitro-1H-indole-5-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c2[nH]ccc2c1
InChIInChI=1S/C10H8N2O4/c1-16-10(13)7-4-6-2-3-11-9(6)8(5-7)12(14)15/h2-5,11H,1H3
InChIKeyWPZUBZHDSRUYFB-UHFFFAOYSA-N
XLogP1.86
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-nitro-1H-indole-6-carboxylate
CID 74890529
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 5-nitro-1H-pyrrole-3-carboxylate
CID 44784920
N-(2,2-dimethoxyethyl)-5,7-dinitro-1H-indol-4-amine
CID 102097958
methyl 3,5-dinitro-4-phenoxybenzoate
CID 54552579
methyl 3-nitro-4-(1,2,3-trihydroxypropyl)benzoate
CID 170818795
methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate
CID 132593818
methyl 3-amino-4-bromo-5-nitrobenzoate
CID 11196615
methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
methyl 4-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593750
methyl 4-(furan-2-yl)-3,5-dinitrobenzoate
CID 168528509

Frequently Asked Questions

What is the IUPAC name of methyl 7-nitro-1H-indole-5-carboxylate?
The IUPAC name of methyl 7-nitro-1H-indole-5-carboxylate (CID 123135670) is methyl 7-nitro-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 7-nitro-1H-indole-5-carboxylate?
The canonical SMILES for methyl 7-nitro-1H-indole-5-carboxylate is COC(=O)c1cc([N+](=O)[O-])c2[nH]ccc2c1.
What is the InChIKey of methyl 7-nitro-1H-indole-5-carboxylate?
The InChIKey is WPZUBZHDSRUYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-16-10(13)7-4-6-2-3-11-9(6)8(5-7)12(14)15/h2-5,11H,1H3.
What are the key properties of methyl 7-nitro-1H-indole-5-carboxylate?
methyl 7-nitro-1H-indole-5-carboxylate has a molecular weight of 220.18 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-nitro-1H-indole-5-carboxylate is sourced from PubChem (CID 123135670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).