2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid

C13H14N2O6 — CID 62628474

IUPAC2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid
SMILESO=C(CCOc1ccc([N+](=O)[O-])cc1C(=O)O)NC1CC1
InChIInChI=1S/C13H14N2O6/c16-12(14-8-1-2-8)5-6-21-11-4-3-9(15(19)20)7-10(11)13(17)18/h3-4,7-8H,1-2,5-6H2,(H,14,16)(H,17,18)
InChIKeyJVNWPRYHSMKSIH-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.34
Rot. Bonds7

About 2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid

2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid (PubChem CID 62628474) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid
PubChem CID62628474
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid
SMILESO=C(CCOc1ccc([N+](=O)[O-])cc1C(=O)O)NC1CC1
InChIInChI=1S/C13H14N2O6/c16-12(14-8-1-2-8)5-6-21-11-4-3-9(15(19)20)7-10(11)13(17)18/h3-4,7-8H,1-2,5-6H2,(H,14,16)(H,17,18)
InChIKeyJVNWPRYHSMKSIH-UHFFFAOYSA-N
XLogP1.34
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.34
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

N-cyclopropyl-3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890101
N-cyclopropyl-3-[2-[(1S)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890356
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
2-(cyclopentylmethoxy)-5-nitrobenzoic acid
CID 61343557
N-cyclopropyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 62625757
4-chloro-2-[3-(cyclopropylamino)-3-oxopropoxy]benzoic acid
CID 55098633
2-(3-cyanopropoxy)-5-nitrobenzoic acid
CID 43472847
2-butoxy-N-cyclohexyl-5-nitrobenzamide
CID 139678176
5-nitro-2-(2-propylsulfonylethoxy)benzoic acid
CID 106725203
2-(cyclopentylcarbamoyl)-4-nitrobenzoic acid
CID 110839554
4-[3-(cyclopropylamino)-3-oxopropoxy]-3-fluorobenzoic acid
CID 107690083
2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
CID 63191832

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid?
The IUPAC name of 2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid (CID 62628474) is 2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid?
The canonical SMILES for 2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid is O=C(CCOc1ccc([N+](=O)[O-])cc1C(=O)O)NC1CC1.
What is the InChIKey of 2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid?
The InChIKey is JVNWPRYHSMKSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c16-12(14-8-1-2-8)5-6-21-11-4-3-9(15(19)20)7-10(11)13(17)18/h3-4,7-8H,1-2,5-6H2,(H,14,16)(H,17,18).
What are the key properties of 2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid?
2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid has a molecular weight of 294.26 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid is sourced from PubChem (CID 62628474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).