3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid

C13H16N2O5 — CID 82784726

IUPAC3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid
SMILESCOCCN(c1cc(C(=O)O)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H16N2O5/c1-20-7-6-14(10-3-4-10)12-8-9(13(16)17)2-5-11(12)15(18)19/h2,5,8,10H,3-4,6-7H2,1H3,(H,16,17)
InChIKeyBDUOQGASMWVDNO-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.91
Rot. Bonds7

About 3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid

3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid (PubChem CID 82784726) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid
PubChem CID82784726
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid
SMILESCOCCN(c1cc(C(=O)O)ccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H16N2O5/c1-20-7-6-14(10-3-4-10)12-8-9(13(16)17)2-5-11(12)15(18)19/h2,5,8,10H,3-4,6-7H2,1H3,(H,16,17)
InChIKeyBDUOQGASMWVDNO-UHFFFAOYSA-N
XLogP1.91
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid
CID 82769713
3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
CID 82784437
3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid
CID 82769878
methyl 4-amino-3-[cyclopropyl(2-methoxyethyl)amino]benzoate
CID 82785230
3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid
CID 65341758
4-amino-N-cyclopropyl-N-(2-methoxyethyl)-3-nitrobenzamide
CID 60812227
3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid
CID 70087450
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid
CID 103339112
5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid
CID 55139261
3-(N-methylanilino)-4-nitrobenzoic acid
CID 82784151
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid?
The IUPAC name of 3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid (CID 82784726) is 3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid is COCCN(c1cc(C(=O)O)ccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid?
The InChIKey is BDUOQGASMWVDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-20-7-6-14(10-3-4-10)12-8-9(13(16)17)2-5-11(12)15(18)19/h2,5,8,10H,3-4,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid?
3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 82784726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).