ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate

C14H11N3O4 — CID 13037306

IUPACethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H11N3O4/c1-2-21-14(18)12-6-10-9-4-3-8(17(19)20)5-11(9)16-13(10)7-15-12/h3-7,16H,2H2,1H3
InChIKeyCWXMBDOTRNLNHF-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.80
Rot. Bonds3

About ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 13037306) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID13037306
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Nameethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H11N3O4/c1-2-21-14(18)12-6-10-9-4-3-8(17(19)20)5-11(9)16-13(10)7-15-12/h3-7,16H,2H2,1H3
InChIKeyCWXMBDOTRNLNHF-UHFFFAOYSA-N
XLogP2.80
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037335
ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037309
ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13136265
butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10401564
2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 52942145
ethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13136242
ethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13136243
propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10333417
ethyl 3-(hydroxymethyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylate
CID 12043936
ethyl 5-acetyl-4-nitropyridine-2-carboxylate
CID 176632857
ethyl 7-nitro-5-oxo-4H-pyrazolo[1,5-a]quinazoline-2-carboxylate
CID 137098983
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624

Frequently Asked Questions

What is the IUPAC name of ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate (CID 13037306) is ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c(cn1)[nH]c1cc([N+](=O)[O-])ccc12.
What is the InChIKey of ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is CWXMBDOTRNLNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c1-2-21-14(18)12-6-10-9-4-3-8(17(19)20)5-11(9)16-13(10)7-15-12/h3-7,16H,2H2,1H3.
What are the key properties of ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 285.26 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 13037306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).