ethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate

C14H10BrN3O4 — CID 13037335

IUPACethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1c(Br)cc([N+](=O)[O-])cc12
InChIInChI=1S/C14H10BrN3O4/c1-2-22-14(19)11-5-8-9-3-7(18(20)21)4-10(15)13(9)17-12(8)6-16-11/h3-6,17H,2H2,1H3
InChIKeyFAYKRNQROUADIX-UHFFFAOYSA-N
MW364.16 g/mol
LogP3.56
Rot. Bonds3

About ethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 13037335) has the molecular formula C14H10BrN3O4 and a molecular weight of 364.16 g/mol. Its IUPAC name is ethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID13037335
Molecular FormulaC14H10BrN3O4
Molecular Weight364.16 g/mol
Exact Mass362.99
IUPAC Nameethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c(cn1)[nH]c1c(Br)cc([N+](=O)[O-])cc12
InChIInChI=1S/C14H10BrN3O4/c1-2-22-14(19)11-5-8-9-3-7(18(20)21)4-10(15)13(9)17-12(8)6-16-11/h3-6,17H,2H2,1H3
InChIKeyFAYKRNQROUADIX-UHFFFAOYSA-N
XLogP3.56
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.16
LogP ≤ 53.56
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 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037306
ethyl 2-amino-6-bromo-4-nitrobenzoate
CID 171020802
ethyl 3-(hydroxymethyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylate
CID 12043936
ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037309
ethyl 5-acetyl-4-nitropyridine-2-carboxylate
CID 176632857
ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700372
ethyl 3-bromo-4-iodo-5-nitrobenzoate
CID 43449000
ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13136265
ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate
CID 79523362
ethyl 6-nitro-1H-benzimidazole-4-carboxylate
CID 121232287
ethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13136242
5-ethoxycarbonylpyrazine-2-carboxylate
CID 86656579

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate (CID 13037335) is ethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c(cn1)[nH]c1c(Br)cc([N+](=O)[O-])cc12.
What is the InChIKey of ethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is FAYKRNQROUADIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O4/c1-2-22-14(19)11-5-8-9-3-7(18(20)21)4-10(15)13(9)17-12(8)6-16-11/h3-6,17H,2H2,1H3.
What are the key properties of ethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 364.16 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-6-nitro-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 13037335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).