methyl 3-amino-1-cyano-1-(4-fluorophenyl)-5-nitroindene-2-carboxylate

C18H12FN3O4 — CID 67882280

IUPACmethyl 3-amino-1-cyano-1-(4-fluorophenyl)-5-nitroindene-2-carboxylate
SMILESCOC(=O)C1=C(N)c2cc([N+](=O)[O-])ccc2C1(C#N)c1ccc(F)cc1
InChIInChI=1S/C18H12FN3O4/c1-26-17(23)15-16(21)13-8-12(22(24)25)6-7-14(13)18(15,9-20)10-2-4-11(19)5-3-10/h2-8H,21H2,1H3
InChIKeyUWJJTVFISMVYOM-UHFFFAOYSA-N
MW353.31 g/mol
LogP2.40
Rot. Bonds3

About methyl 3-amino-1-cyano-1-(4-fluorophenyl)-5-nitroindene-2-carboxylate

methyl 3-amino-1-cyano-1-(4-fluorophenyl)-5-nitroindene-2-carboxylate (PubChem CID 67882280) has the molecular formula C18H12FN3O4 and a molecular weight of 353.31 g/mol. Its IUPAC name is methyl 3-amino-1-cyano-1-(4-fluorophenyl)-5-nitroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-cyano-1-(4-fluorophenyl)-5-nitroindene-2-carboxylate
PubChem CID67882280
Molecular FormulaC18H12FN3O4
Molecular Weight353.31 g/mol
Exact Mass353.08
IUPAC Namemethyl 3-amino-1-cyano-1-(4-fluorophenyl)-5-nitroindene-2-carboxylate
SMILESCOC(=O)C1=C(N)c2cc([N+](=O)[O-])ccc2C1(C#N)c1ccc(F)cc1
InChIInChI=1S/C18H12FN3O4/c1-26-17(23)15-16(21)13-8-12(22(24)25)6-7-14(13)18(15,9-20)10-2-4-11(19)5-3-10/h2-8H,21H2,1H3
InChIKeyUWJJTVFISMVYOM-UHFFFAOYSA-N
XLogP2.40
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
2-(4-fluorophenyl)-4-nitroaniline
CID 139699338
methyl 3-amino-4-cyano-1-(2-fluoro-4-nitrophenyl)pyrrole-2-carboxylate
CID 168545639
methyl 3-amino-4-cyano-1-(2-fluoro-5-nitrophenyl)pyrrole-2-carboxylate
CID 168511770
methyl 3-amino-4-cyano-1-[3-(4-fluorophenoxy)-5-nitrophenyl]pyrrole-2-carboxylate
CID 168548971
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990288
dimethyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13018974
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866472
methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate
CID 135398435
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
dimethyl 4-[2-(difluoromethoxy)-5-nitrophenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457003

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-cyano-1-(4-fluorophenyl)-5-nitroindene-2-carboxylate?
The IUPAC name of methyl 3-amino-1-cyano-1-(4-fluorophenyl)-5-nitroindene-2-carboxylate (CID 67882280) is methyl 3-amino-1-cyano-1-(4-fluorophenyl)-5-nitroindene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-cyano-1-(4-fluorophenyl)-5-nitroindene-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-cyano-1-(4-fluorophenyl)-5-nitroindene-2-carboxylate is COC(=O)C1=C(N)c2cc([N+](=O)[O-])ccc2C1(C#N)c1ccc(F)cc1.
What is the InChIKey of methyl 3-amino-1-cyano-1-(4-fluorophenyl)-5-nitroindene-2-carboxylate?
The InChIKey is UWJJTVFISMVYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O4/c1-26-17(23)15-16(21)13-8-12(22(24)25)6-7-14(13)18(15,9-20)10-2-4-11(19)5-3-10/h2-8H,21H2,1H3.
What are the key properties of methyl 3-amino-1-cyano-1-(4-fluorophenyl)-5-nitroindene-2-carboxylate?
methyl 3-amino-1-cyano-1-(4-fluorophenyl)-5-nitroindene-2-carboxylate has a molecular weight of 353.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-cyano-1-(4-fluorophenyl)-5-nitroindene-2-carboxylate is sourced from PubChem (CID 67882280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).