4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole

C10H6F2N2O2 — CID 21071471

IUPAC4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole
SMILESO=[N+]([O-])/C=C/c1c[nH]c2c(F)ccc(F)c12
InChIInChI=1S/C10H6F2N2O2/c11-7-1-2-8(12)10-9(7)6(5-13-10)3-4-14(15)16/h1-5,13H/b4-3+
InChIKeyJDAPUPJTOOIQJM-ONEGZZNKSA-N
MW224.17 g/mol
LogP2.69
Rot. Bonds2

About 4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole

4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole (PubChem CID 21071471) has the molecular formula C10H6F2N2O2 and a molecular weight of 224.17 g/mol. Its IUPAC name is 4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole.

Molecular Properties

Compound Name4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole
PubChem CID21071471
Molecular FormulaC10H6F2N2O2
Molecular Weight224.17 g/mol
Exact Mass224.04
IUPAC Name4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole
SMILESO=[N+]([O-])/C=C/c1c[nH]c2c(F)ccc(F)c12
InChIInChI=1S/C10H6F2N2O2/c11-7-1-2-8(12)10-9(7)6(5-13-10)3-4-14(15)16/h1-5,13H/b4-3+
InChIKeyJDAPUPJTOOIQJM-ONEGZZNKSA-N
XLogP2.69
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-methoxy-7-methyl-3-[(E)-2-nitroethenyl]-1H-indole
CID 168946965
4-bromo-3-[(E)-2-nitroethenyl]-1H-indole-7-carboxamide
CID 67994651
5-fluoro-3-(2-nitroethenyl)-1H-indole
CID 2774669
6-fluoro-3-[(Z)-2-nitroethenyl]-1H-indole
CID 124637317
methyl 7-methoxy-3-[(E)-2-nitroethenyl]-1H-indole-4-carboxylate
CID 14956386
1,2-bis(2-nitroethenyl)benzene
CID 154283712
3-[(E)-2-nitroethenyl]-6,7,8,9-tetrahydro-1H-benzo[g]indole
CID 12503609
1,2-difluoro-4-(2-nitroethenyl)benzene
CID 66801984
4-fluoro-3-[(E)-2-nitroethenyl]pyridine
CID 119082644
1,4-difluoro-2-methyl-5-[(E)-2-nitroethenyl]benzene
CID 126653279
1,2,5-trifluoro-3-(2-nitroethenyl)benzene
CID 123746905
1,2,5-trifluoro-3-[(E)-2-nitroethenyl]benzene
CID 89106742

Frequently Asked Questions

What is the IUPAC name of 4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole?
The IUPAC name of 4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole (CID 21071471) is 4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole.
What is the SMILES notation for 4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole?
The canonical SMILES for 4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole is O=[N+]([O-])/C=C/c1c[nH]c2c(F)ccc(F)c12.
What is the InChIKey of 4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole?
The InChIKey is JDAPUPJTOOIQJM-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H6F2N2O2/c11-7-1-2-8(12)10-9(7)6(5-13-10)3-4-14(15)16/h1-5,13H/b4-3+.
What are the key properties of 4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole?
4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole has a molecular weight of 224.17 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-difluoro-3-[(E)-2-nitroethenyl]-1H-indole is sourced from PubChem (CID 21071471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).