ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate

C16H12ClNO4 — CID 10710625

IUPACethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate
SMILESCCOC(=O)c1c(CCl)[nH]c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H12ClNO4/c1-2-22-16(21)11-10(7-17)18-13-12(11)14(19)8-5-3-4-6-9(8)15(13)20/h3-6,18H,2,7H2,1H3
InChIKeyFYILQEQKFODXOU-UHFFFAOYSA-N
MW317.73 g/mol
LogP2.71
Rot. Bonds3

About ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate

ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate (PubChem CID 10710625) has the molecular formula C16H12ClNO4 and a molecular weight of 317.73 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate
PubChem CID10710625
Molecular FormulaC16H12ClNO4
Molecular Weight317.73 g/mol
Exact Mass317.05
IUPAC Nameethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate
SMILESCCOC(=O)c1c(CCl)[nH]c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H12ClNO4/c1-2-22-16(21)11-10(7-17)18-13-12(11)14(19)8-5-3-4-6-9(8)15(13)20/h3-6,18H,2,7H2,1H3
InChIKeyFYILQEQKFODXOU-UHFFFAOYSA-N
XLogP2.71
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-benzyl-4,9-dioxo-1H-benzo[f]indole-3-carboxylate
CID 15417168
ethyl 11-oxobenzo[b]fluorene-10-carboxylate
CID 10946575
ethyl 17,24-dioxo-15-azahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18,20,22-dodecaene-26-carboxylate
CID 10455426
ethyl 1,3-dichloro-6,11-dioxotetracene-5-carboxylate
CID 101115879
ethyl 4,9-dioxo-2-phenylbenzo[f][1]benzofuran-3-carboxylate
CID 822829
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 7,12-dioxonaphtho[2,3-a]indolizine-6-carboxylate
CID 12067041
ethyl 4-oxo-2H-indeno[1,2-c]pyrazole-3-carboxylate
CID 154276205
ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5239860
ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5176360
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237
ethyl 1-bromo-6,11-dioxotetracene-5-carboxylate
CID 101115877

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate?
The IUPAC name of ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate (CID 10710625) is ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate.
What is the SMILES notation for ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate?
The canonical SMILES for ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate is CCOC(=O)c1c(CCl)[nH]c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate?
The InChIKey is FYILQEQKFODXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4/c1-2-22-16(21)11-10(7-17)18-13-12(11)14(19)8-5-3-4-6-9(8)15(13)20/h3-6,18H,2,7H2,1H3.
What are the key properties of ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate?
ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate has a molecular weight of 317.73 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-4,9-dioxo-1H-benzo[f]indole-3-carboxylate is sourced from PubChem (CID 10710625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).