2-(4,6-difluoro-2-nitro-1H-indol-3-yl)acetic acid

C10H6F2N2O4 — CID 23354429

IUPAC2-(4,6-difluoro-2-nitro-1H-indol-3-yl)acetic acid
SMILESO=C(O)Cc1c([N+](=O)[O-])[nH]c2cc(F)cc(F)c12
InChIInChI=1S/C10H6F2N2O4/c11-4-1-6(12)9-5(3-8(15)16)10(14(17)18)13-7(9)2-4/h1-2,13H,3H2,(H,15,16)
InChIKeyKRCOKXQIYPIZTF-UHFFFAOYSA-N
MW256.16 g/mol
LogP1.98
Rot. Bonds3

About 2-(4,6-difluoro-2-nitro-1H-indol-3-yl)acetic acid

2-(4,6-difluoro-2-nitro-1H-indol-3-yl)acetic acid (PubChem CID 23354429) has the molecular formula C10H6F2N2O4 and a molecular weight of 256.16 g/mol. Its IUPAC name is 2-(4,6-difluoro-2-nitro-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4,6-difluoro-2-nitro-1H-indol-3-yl)acetic acid
PubChem CID23354429
Molecular FormulaC10H6F2N2O4
Molecular Weight256.16 g/mol
Exact Mass256.03
IUPAC Name2-(4,6-difluoro-2-nitro-1H-indol-3-yl)acetic acid
SMILESO=C(O)Cc1c([N+](=O)[O-])[nH]c2cc(F)cc(F)c12
InChIInChI=1S/C10H6F2N2O4/c11-4-1-6(12)9-5(3-8(15)16)10(14(17)18)13-7(9)2-4/h1-2,13H,3H2,(H,15,16)
InChIKeyKRCOKXQIYPIZTF-UHFFFAOYSA-N
XLogP1.98
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.16
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[2-(bromomethyl)-5-fluoro-3-nitrophenyl]acetic acid
CID 171011427
2-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid
CID 171015626
2-(3,6-difluoro-2-nitrophenyl)acetic acid
CID 131580413
5,6-difluoro-2,4-dinitro-3-(nitromethyl)-1H-indole
CID 23354169
2-(2-amino-4,6-difluorophenyl)acetic acid
CID 121232026
2-(5-bromo-2-fluoro-4-nitrophenyl)acetic acid
CID 90489680
2-[3-(difluoromethyl)-2-nitro-6-oxo-1H-pyridin-4-yl]acetic acid
CID 133103082
2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid
CID 171010475
2-[6-(difluoromethyl)-5-fluoro-3-nitro-2-pyridinyl]acetic acid
CID 118803536
2-[6-(difluoromethyl)-4-nitro-2-oxo-1H-pyridin-3-yl]acetic acid
CID 133102694
2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid
CID 118827340
2-(5-fluoro-3-nitro-2-pyridinyl)acetic acid
CID 130830429

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-difluoro-2-nitro-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-(4,6-difluoro-2-nitro-1H-indol-3-yl)acetic acid (CID 23354429) is 2-(4,6-difluoro-2-nitro-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(4,6-difluoro-2-nitro-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(4,6-difluoro-2-nitro-1H-indol-3-yl)acetic acid is O=C(O)Cc1c([N+](=O)[O-])[nH]c2cc(F)cc(F)c12.
What is the InChIKey of 2-(4,6-difluoro-2-nitro-1H-indol-3-yl)acetic acid?
The InChIKey is KRCOKXQIYPIZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F2N2O4/c11-4-1-6(12)9-5(3-8(15)16)10(14(17)18)13-7(9)2-4/h1-2,13H,3H2,(H,15,16).
What are the key properties of 2-(4,6-difluoro-2-nitro-1H-indol-3-yl)acetic acid?
2-(4,6-difluoro-2-nitro-1H-indol-3-yl)acetic acid has a molecular weight of 256.16 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-difluoro-2-nitro-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 23354429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).