2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid

C14H18N2O4 — CID 115932177

IUPAC2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
SMILESCCN(c1c(C(=O)O)cccc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C14H18N2O4/c1-2-15(10-6-3-4-7-10)13-11(14(17)18)8-5-9-12(13)16(19)20/h5,8-10H,2-4,6-7H2,1H3,(H,17,18)
InChIKeyMFMYIODEZDGZDQ-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.06
Rot. Bonds5

About 2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid

2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid (PubChem CID 115932177) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
PubChem CID115932177
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
SMILESCCN(c1c(C(=O)O)cccc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C14H18N2O4/c1-2-15(10-6-3-4-7-10)13-11(14(17)18)8-5-9-12(13)16(19)20/h5,8-10H,2-4,6-7H2,1H3,(H,17,18)
InChIKeyMFMYIODEZDGZDQ-UHFFFAOYSA-N
XLogP3.06
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.06
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-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid
CID 115932217
2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826
2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid
CID 102863152
2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid
CID 115932196
3-amino-2-[cyclopropyl(ethyl)amino]benzoic acid
CID 112578001
3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid
CID 107190103
2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid
CID 112576860
2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid
CID 115551024
3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid
CID 82769713
3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 115542232
2-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803
2-[methyl(2-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 112576929

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid (CID 115932177) is 2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid is CCN(c1c(C(=O)O)cccc1[N+](=O)[O-])C1CCCC1.
What is the InChIKey of 2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid?
The InChIKey is MFMYIODEZDGZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-15(10-6-3-4-7-10)13-11(14(17)18)8-5-9-12(13)16(19)20/h5,8-10H,2-4,6-7H2,1H3,(H,17,18).
What are the key properties of 2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid?
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 115932177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).