ethyl 3-(dimethylaminomethylideneamino)-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate

C14H17N5O4 — CID 2831745

IUPACethyl 3-(dimethylaminomethylideneamino)-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(/N=C/N(C)C)c2cc([N+](=O)[O-])cnc2n1C
InChIInChI=1S/C14H17N5O4/c1-5-23-14(20)12-11(16-8-17(2)3)10-6-9(19(21)22)7-15-13(10)18(12)4/h6-8H,5H2,1-4H3/b16-8+
InChIKeyQYWIWLBZTHXNOY-LZYBPNLTSA-N
MW319.32 g/mol
LogP1.88
Rot. Bonds5

About ethyl 3-(dimethylaminomethylideneamino)-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 3-(dimethylaminomethylideneamino)-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 2831745) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is ethyl 3-(dimethylaminomethylideneamino)-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(dimethylaminomethylideneamino)-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID2831745
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Nameethyl 3-(dimethylaminomethylideneamino)-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1c(/N=C/N(C)C)c2cc([N+](=O)[O-])cnc2n1C
InChIInChI=1S/C14H17N5O4/c1-5-23-14(20)12-11(16-8-17(2)3)10-6-9(19(21)22)7-15-13(10)18(12)4/h6-8H,5H2,1-4H3/b16-8+
InChIKeyQYWIWLBZTHXNOY-LZYBPNLTSA-N
XLogP1.88
TPSA102.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dimethylaminomethylideneamino)-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-(dimethylaminomethylideneamino)-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate (CID 2831745) is ethyl 3-(dimethylaminomethylideneamino)-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(dimethylaminomethylideneamino)-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(dimethylaminomethylideneamino)-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1c(/N=C/N(C)C)c2cc([N+](=O)[O-])cnc2n1C.
What is the InChIKey of ethyl 3-(dimethylaminomethylideneamino)-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is QYWIWLBZTHXNOY-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-5-23-14(20)12-11(16-8-17(2)3)10-6-9(19(21)22)7-15-13(10)18(12)4/h6-8H,5H2,1-4H3/b16-8+.
What are the key properties of ethyl 3-(dimethylaminomethylideneamino)-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 3-(dimethylaminomethylideneamino)-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylaminomethylideneamino)-1-methyl-5-nitropyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 2831745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).