methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate

C12H10N2O5 — CID 154721985

IUPACmethyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate
SMILESCOC(=O)c1c(C=O)c2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C12H10N2O5/c1-13-10-4-3-7(14(17)18)5-8(10)9(6-15)11(13)12(16)19-2/h3-6H,1-2H3
InChIKeyKCLIPEGJTCKBDS-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.69
Rot. Bonds3

About methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate

methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate (PubChem CID 154721985) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate
PubChem CID154721985
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Namemethyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate
SMILESCOC(=O)c1c(C=O)c2cc([N+](=O)[O-])ccc2n1C
InChIInChI=1S/C12H10N2O5/c1-13-10-4-3-7(14(17)18)5-8(10)9(6-15)11(13)12(16)19-2/h3-6H,1-2H3
InChIKeyKCLIPEGJTCKBDS-UHFFFAOYSA-N
XLogP1.69
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-6-nitrocarbazole-3-carbaldehyde
CID 23559399
dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate
CID 4980070
ethyl 3-chloro-1-methyl-5-nitroindole-2-carboxylate
CID 69142291
(NE)-N-[(1,2-dimethyl-5-nitroindol-3-yl)methylidene]hydroxylamine
CID 6872352
methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate
CID 54677611
9-methoxy-3,6-dinitrocarbazole
CID 155908521
1-methoxy-2,9-dimethyl-6-nitrocarbazole-4-carboxylic acid
CID 68882457
methyl 2-(1-methyl-5-nitroindol-3-yl)-2-oxoacetate
CID 10849035
1,3-dimethyl-6-nitroquinazoline-2,4-dione
CID 12666513
methyl 1-benzoyl-5-nitroindazole-3-carboxylate
CID 71818688
1-methyl-4-[(1-methylcyclopropyl)amino]-6-nitroquinolin-2-one
CID 156564878
4-(ethylamino)-1-methyl-6-nitroquinolin-2-one
CID 135385757

Frequently Asked Questions

What is the IUPAC name of methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate?
The IUPAC name of methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate (CID 154721985) is methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate.
What is the SMILES notation for methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate?
The canonical SMILES for methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate is COC(=O)c1c(C=O)c2cc([N+](=O)[O-])ccc2n1C.
What is the InChIKey of methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate?
The InChIKey is KCLIPEGJTCKBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-13-10-4-3-7(14(17)18)5-8(10)9(6-15)11(13)12(16)19-2/h3-6H,1-2H3.
What are the key properties of methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate?
methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate has a molecular weight of 262.22 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formyl-1-methyl-5-nitroindole-2-carboxylate is sourced from PubChem (CID 154721985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).