3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid

C14H18N2O5 — CID 115542477

IUPAC3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(NCCOC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c17-14(18)11-6-3-7-12(13(11)16(19)20)15-8-9-21-10-4-1-2-5-10/h3,6-7,10,15H,1-2,4-5,8-9H2,(H,17,18)
InChIKeyGNFJAHKHPFNGML-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.66
Rot. Bonds7

About 3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid

3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid (PubChem CID 115542477) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid
PubChem CID115542477
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(NCCOC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c17-14(18)11-6-3-7-12(13(11)16(19)20)15-8-9-21-10-4-1-2-5-10/h3,6-7,10,15H,1-2,4-5,8-9H2,(H,17,18)
InChIKeyGNFJAHKHPFNGML-UHFFFAOYSA-N
XLogP2.66
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(2-cyclopentyloxyethylamino)-5-nitrobenzoic acid
CID 63827450
3-(2-butoxyethylamino)-2-nitrobenzoic acid
CID 115542375
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139
3-(cyclohexylamino)-2-nitrobenzoic acid
CID 113332017
4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid
CID 79840391
3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid
CID 115542191
3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid
CID 115542381
2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115542190
3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid
CID 113332097
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzoic acid
CID 115542399
2-[(2-cyclohexyloxyethylamino)methyl]benzoic acid
CID 103251682
N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 60964997

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid?
The IUPAC name of 3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid (CID 115542477) is 3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid?
The canonical SMILES for 3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid is O=C(O)c1cccc(NCCOC2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid?
The InChIKey is GNFJAHKHPFNGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-14(18)11-6-3-7-12(13(11)16(19)20)15-8-9-21-10-4-1-2-5-10/h3,6-7,10,15H,1-2,4-5,8-9H2,(H,17,18).
What are the key properties of 3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid?
3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid is sourced from PubChem (CID 115542477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).