3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid

C9H6ClFN2O4 — CID 90241955

IUPAC3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid
SMILESO=C(O)c1c(N/C=C\[N+](=O)[O-])ccc(Cl)c1F
InChIInChI=1S/C9H6ClFN2O4/c10-5-1-2-6(12-3-4-13(16)17)7(8(5)11)9(14)15/h1-4,12H,(H,14,15)/b4-3-
InChIKeyGEAJZRHUXBDHMT-ARJAWSKDSA-N
MW260.61 g/mol
LogP2.34
Rot. Bonds4

About 3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid

3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid (PubChem CID 90241955) has the molecular formula C9H6ClFN2O4 and a molecular weight of 260.61 g/mol. Its IUPAC name is 3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid
PubChem CID90241955
Molecular FormulaC9H6ClFN2O4
Molecular Weight260.61 g/mol
Exact Mass260.00
IUPAC Name3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid
SMILESO=C(O)c1c(N/C=C\[N+](=O)[O-])ccc(Cl)c1F
InChIInChI=1S/C9H6ClFN2O4/c10-5-1-2-6(12-3-4-13(16)17)7(8(5)11)9(14)15/h1-4,12H,(H,14,15)/b4-3-
InChIKeyGEAJZRHUXBDHMT-ARJAWSKDSA-N
XLogP2.34
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.61
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879
2-[[(Z)-2-nitroethenyl]amino]benzoic acid
CID 5290686
(2-chlorophenyl)-[5-methyl-2-[[(E)-2-nitroethenyl]amino]phenyl]methanone
CID 15035196
4-chloro-2-nitrobenzene-1,3-dicarboxylic acid
CID 173206681
6-chloro-2-(2,2-dicyanoethenylamino)-3-fluorobenzoic acid
CID 168543829
6-chloro-3-methyl-2-nitrobenzoic acid
CID 130611710
N-(2-chloro-5-nitrophenyl)-2,3,4,5,6-pentafluorobenzamide
CID 3483393
(2-chlorophenyl)-[2-[[(E)-2-nitroethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methanone
CID 19787175
2,6-dichloro-3-(2,2-dicyanoethenylamino)benzoic acid
CID 168541614
6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane
CID 143384163
methyl 2-fluoro-6-formamido-3-nitrobenzoate
CID 168653336
2-amino-6-(3-chloro-2-fluoroanilino)-3-fluorobenzoic acid
CID 83214767

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid?
The IUPAC name of 3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid (CID 90241955) is 3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid is O=C(O)c1c(N/C=C\[N+](=O)[O-])ccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid?
The InChIKey is GEAJZRHUXBDHMT-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H6ClFN2O4/c10-5-1-2-6(12-3-4-13(16)17)7(8(5)11)9(14)15/h1-4,12H,(H,14,15)/b4-3-.
What are the key properties of 3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid?
3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid has a molecular weight of 260.61 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-6-[[(Z)-2-nitroethenyl]amino]benzoic acid is sourced from PubChem (CID 90241955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).