5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid

C13H15FN2O4 — CID 104699962

IUPAC5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid
SMILESCCN(CC1CC1)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O4/c1-2-15(7-8-3-4-8)11-5-9(13(17)18)10(14)6-12(11)16(19)20/h5-6,8H,2-4,7H2,1H3,(H,17,18)
InChIKeyVKMXEBMQQSOIOY-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.67
Rot. Bonds6

About 5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid

5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid (PubChem CID 104699962) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid.

Molecular Properties

Compound Name5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid
PubChem CID104699962
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid
SMILESCCN(CC1CC1)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O4/c1-2-15(7-8-3-4-8)11-5-9(13(17)18)10(14)6-12(11)16(19)20/h5-6,8H,2-4,7H2,1H3,(H,17,18)
InChIKeyVKMXEBMQQSOIOY-UHFFFAOYSA-N
XLogP2.67
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
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

2-fluoro-5-[2-hydroxyethyl(propyl)amino]-4-nitrobenzoic acid
CID 104699777
2-fluoro-5-[(3-hydroxycyclobutyl)methyl-methylamino]-4-nitrobenzoic acid
CID 104700028
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
methyl 5-[cyclopropylmethyl(methyl)amino]-2-fluoro-4-nitrobenzoate
CID 104699742
2-fluoro-5-[methyl(oxan-4-yl)amino]-4-nitrobenzoic acid
CID 104699726
2-[4-chloro-N-(cyclopropylmethyl)-5-fluoro-2-nitroanilino]acetic acid
CID 66078529
5-[cyclopropyl(prop-2-enyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104700098
(1R)-1-[4-[cyclopropylmethyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 63955404
5-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-fluoro-2-nitrobenzoic acid
CID 79378217
5-[2,2-difluoroethyl(2-hydroxyethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 107480363
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839
5-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-fluoro-4-nitrobenzoic acid
CID 104699822

Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid?
The IUPAC name of 5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid (CID 104699962) is 5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid.
What is the SMILES notation for 5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid?
The canonical SMILES for 5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid is CCN(CC1CC1)c1cc(C(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid?
The InChIKey is VKMXEBMQQSOIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-2-15(7-8-3-4-8)11-5-9(13(17)18)10(14)6-12(11)16(19)20/h5-6,8H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid?
5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid has a molecular weight of 282.27 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid is sourced from PubChem (CID 104699962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).