5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid

C13H13FN2O4 — CID 104700098

IUPAC5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid
SMILESC=CCN(c1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H13FN2O4/c1-2-5-15(8-3-4-8)11-6-9(13(17)18)10(14)7-12(11)16(19)20/h2,6-8H,1,3-5H2,(H,17,18)
InChIKeyZJLHIKJORAJGJP-UHFFFAOYSA-N
MW280.25 g/mol
LogP2.59
Rot. Bonds6

About 5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid

5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid (PubChem CID 104700098) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid.

Molecular Properties

Compound Name5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid
PubChem CID104700098
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid
SMILESC=CCN(c1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H13FN2O4/c1-2-5-15(8-3-4-8)11-6-9(13(17)18)10(14)7-12(11)16(19)20/h2,6-8H,1,3-5H2,(H,17,18)
InChIKeyZJLHIKJORAJGJP-UHFFFAOYSA-N
XLogP2.59
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
CID 104699726
5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699962
N-cyclopropyl-4-methylsulfonyl-2-nitro-N-prop-2-enylaniline
CID 75399270
1-[5-[cyclopropyl(prop-2-enyl)amino]-2-nitrophenyl]ethanone
CID 104613695
2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid
CID 104700028
2-fluoro-4-nitro-5-sulfanylbenzoic acid
CID 104700205
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839
2-amino-6-[cyclopropyl(prop-2-enyl)amino]-3-fluorobenzoic acid
CID 83205812
N-tert-butyl-2,5-difluoro-4-nitro-N-prop-2-enylbenzamide
CID 104699476
2-(N-cyclopropyl-5-fluoro-2-nitroanilino)acetic acid
CID 55067678
2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 113442915

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid?
The IUPAC name of 5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid (CID 104700098) is 5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid.
What is the SMILES notation for 5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid?
The canonical SMILES for 5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid is C=CCN(c1cc(C(=O)O)c(F)cc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid?
The InChIKey is ZJLHIKJORAJGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4/c1-2-5-15(8-3-4-8)11-6-9(13(17)18)10(14)7-12(11)16(19)20/h2,6-8H,1,3-5H2,(H,17,18).
What are the key properties of 5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid?
5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid has a molecular weight of 280.25 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid is sourced from PubChem (CID 104700098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).