1-fluoro-4-nitrobenzene;methyl 1-(4-aminophenyl)pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate;methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate

C37H34FN5O10 — CID 158650744

IUPAC1-fluoro-4-nitrobenzene;methyl 1-(4-aminophenyl)pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate;methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate
SMILESCOC(=O)C1=CC=CC1.COC(=O)c1cccn1-c1ccc(N)cc1.COC(=O)c1cccn1-c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C12H10N2O4.C12H12N2O2.C7H8O2.C6H4FNO2/c1-18-12(15)11-3-2-8-13(11)9-4-6-10(7-5-9)14(16)17;1-16-12(15)11-3-2-8-14(11)10-6-4-9(13)5-7-10;1-9-7(8)6-4-2-3-5-6;7-5-1-3-6(4-2-5)8(9)10/h2-8H,1H3;2-8H,13H2,1H3;2-4H,5H2,1H3;1-4H
InChIKeyCONMTKUANJJKKR-UHFFFAOYSA-N
MW727.70 g/mol
LogP6.80
Rot. Bonds7

About 1-fluoro-4-nitrobenzene;methyl 1-(4-aminophenyl)pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate;methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate

1-fluoro-4-nitrobenzene;methyl 1-(4-aminophenyl)pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate;methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate (PubChem CID 158650744) has the molecular formula C37H34FN5O10 and a molecular weight of 727.70 g/mol. Its IUPAC name is 1-fluoro-4-nitrobenzene;methyl 1-(4-aminophenyl)pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate;methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name1-fluoro-4-nitrobenzene;methyl 1-(4-aminophenyl)pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate;methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate
PubChem CID158650744
Molecular FormulaC37H34FN5O10
Molecular Weight727.70 g/mol
Exact Mass727.23
IUPAC Name1-fluoro-4-nitrobenzene;methyl 1-(4-aminophenyl)pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate;methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate
SMILESCOC(=O)C1=CC=CC1.COC(=O)c1cccn1-c1ccc(N)cc1.COC(=O)c1cccn1-c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(F)cc1
InChIInChI=1S/C12H10N2O4.C12H12N2O2.C7H8O2.C6H4FNO2/c1-18-12(15)11-3-2-8-13(11)9-4-6-10(7-5-9)14(16)17;1-16-12(15)11-3-2-8-14(11)10-6-4-9(13)5-7-10;1-9-7(8)6-4-2-3-5-6;7-5-1-3-6(4-2-5)8(9)10/h2-8H,1H3;2-8H,13H2,1H3;2-4H,5H2,1H3;1-4H
InChIKeyCONMTKUANJJKKR-UHFFFAOYSA-N
XLogP6.80
TPSA201.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.70
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-nitrophenyl)-1H-pyrrole-2-carboxylate
CID 14270008
Ethyl 1-(4-nitrophenyl)-1H-pyrrole-2-carboxylate
CID 21918592
Methoxy-[4-(2-methoxycarbonylpyrrol-1-yl)phenyl]-oxoazanium
CID 124020178
1-[(4-Aminophenyl)methyl]pyrrole-2-carboxylic acid;methanol;1-[(4-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 165082956
Methyl 1-[1-[1-(4-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]pyrrole-2-carboxylate
CID 56381119
Allyl 1-(4-nitrophenyl)-1H-pyrrole-2-carboxylate
CID 91681859

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-nitrobenzene;methyl 1-(4-aminophenyl)pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate;methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate?
The IUPAC name of 1-fluoro-4-nitrobenzene;methyl 1-(4-aminophenyl)pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate;methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate (CID 158650744) is 1-fluoro-4-nitrobenzene;methyl 1-(4-aminophenyl)pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate;methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate.
What is the SMILES notation for 1-fluoro-4-nitrobenzene;methyl 1-(4-aminophenyl)pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate;methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate?
The canonical SMILES for 1-fluoro-4-nitrobenzene;methyl 1-(4-aminophenyl)pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate;methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate is COC(=O)C1=CC=CC1.COC(=O)c1cccn1-c1ccc(N)cc1.COC(=O)c1cccn1-c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-nitrobenzene;methyl 1-(4-aminophenyl)pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate;methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate?
The InChIKey is CONMTKUANJJKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4.C12H12N2O2.C7H8O2.C6H4FNO2/c1-18-12(15)11-3-2-8-13(11)9-4-6-10(7-5-9)14(16)17;1-16-12(15)11-3-2-8-14(11)10-6-4-9(13)5-7-10;1-9-7(8)6-4-2-3-5-6;7-5-1-3-6(4-2-5)8(9)10/h2-8H,1H3;2-8H,13H2,1H3;2-4H,5H2,1H3;1-4H.
What are the key properties of 1-fluoro-4-nitrobenzene;methyl 1-(4-aminophenyl)pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate;methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate?
1-fluoro-4-nitrobenzene;methyl 1-(4-aminophenyl)pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate;methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate has a molecular weight of 727.70 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-nitrobenzene;methyl 1-(4-aminophenyl)pyrrole-2-carboxylate;methyl cyclopenta-1,3-diene-1-carboxylate;methyl 1-(4-nitrophenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 158650744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).