2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid

C14H18N2O5 — CID 102863152

IUPAC2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1N(CCCO)C1CCC1
InChIInChI=1S/C14H18N2O5/c17-9-3-8-15(10-4-1-5-10)13-11(14(18)19)6-2-7-12(13)16(20)21/h2,6-7,10,17H,1,3-5,8-9H2,(H,18,19)
InChIKeyIHFXQUOVJFEHDQ-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.03
Rot. Bonds7

About 2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid

2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid (PubChem CID 102863152) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid
PubChem CID102863152
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1N(CCCO)C1CCC1
InChIInChI=1S/C14H18N2O5/c17-9-3-8-15(10-4-1-5-10)13-11(14(18)19)6-2-7-12(13)16(20)21/h2,6-7,10,17H,1,3-5,8-9H2,(H,18,19)
InChIKeyIHFXQUOVJFEHDQ-UHFFFAOYSA-N
XLogP2.03
TPSA103.91 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 ≤ 52.03
H-Bond Donors ≤ 52
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

2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
CID 112576826
2-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177
3-(N-cyclobutyl-2-nitroanilino)propan-1-ol
CID 102846754
2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid
CID 115932217
3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
CID 115542324
2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid
CID 112576860
5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
CID 102863201
2-[cyclobutyl(3-hydroxypropyl)amino]pyridine-3-carboxylic acid
CID 102863145
2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid
CID 115932196
2-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803
1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone
CID 102846752
2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid
CID 112576925

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid (CID 102863152) is 2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1N(CCCO)C1CCC1.
What is the InChIKey of 2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid?
The InChIKey is IHFXQUOVJFEHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-9-3-8-15(10-4-1-5-10)13-11(14(18)19)6-2-7-12(13)16(20)21/h2,6-7,10,17H,1,3-5,8-9H2,(H,18,19).
What are the key properties of 2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid?
2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 102863152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).