3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid

C15H20N2O4 — CID 82769713

IUPAC3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid
SMILESCCN(c1cc(C(=O)O)ccc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C15H20N2O4/c1-2-16(12-6-4-3-5-7-12)14-10-11(15(18)19)8-9-13(14)17(20)21/h8-10,12H,2-7H2,1H3,(H,18,19)
InChIKeyAYKKLMIDSRRLRF-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.45
Rot. Bonds5

About 3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid

3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid (PubChem CID 82769713) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid
PubChem CID82769713
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid
SMILESCCN(c1cc(C(=O)O)ccc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C15H20N2O4/c1-2-16(12-6-4-3-5-7-12)14-10-11(15(18)19)8-9-13(14)17(20)21/h8-10,12H,2-7H2,1H3,(H,18,19)
InChIKeyAYKKLMIDSRRLRF-UHFFFAOYSA-N
XLogP3.45
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid?
The IUPAC name of 3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid (CID 82769713) is 3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid is CCN(c1cc(C(=O)O)ccc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid?
The InChIKey is AYKKLMIDSRRLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-16(12-6-4-3-5-7-12)14-10-11(15(18)19)8-9-13(14)17(20)21/h8-10,12H,2-7H2,1H3,(H,18,19).
What are the key properties of 3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid?
3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 82769713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).