2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid

C13H16N2O4 — CID 112576826

IUPAC2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
SMILESCCCN(c1c(C(=O)O)cccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H16N2O4/c1-2-8-14(9-6-7-9)12-10(13(16)17)4-3-5-11(12)15(18)19/h3-5,9H,2,6-8H2,1H3,(H,16,17)
InChIKeyFFGZNTBLDSUYMI-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.67
Rot. Bonds6

About 2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid

2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid (PubChem CID 112576826) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
PubChem CID112576826
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid
SMILESCCCN(c1c(C(=O)O)cccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C13H16N2O4/c1-2-8-14(9-6-7-9)12-10(13(16)17)4-3-5-11(12)15(18)19/h3-5,9H,2,6-8H2,1H3,(H,16,17)
InChIKeyFFGZNTBLDSUYMI-UHFFFAOYSA-N
XLogP2.67
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.67
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-[cyclopentyl(ethyl)amino]-3-nitrobenzoic acid
CID 115932177
2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid
CID 102863152
2-[ethyl(piperidin-4-yl)amino]-3-nitrobenzoic acid
CID 115932217
3-nitro-2-[propan-2-yl(propyl)amino]benzoic acid
CID 112576825
2-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803
3-nitro-2-[propyl(prop-2-ynyl)amino]benzoic acid
CID 112576968
2-(N-cyclopropyl-2-methyl-6-nitroanilino)acetic acid
CID 115551024
2-[methyl(oxan-4-yl)amino]-3-nitrobenzoic acid
CID 115932196
2-[ethyl(2-hydroxyethyl)amino]-3-nitrobenzoic acid
CID 112576860
2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid
CID 112576925
2-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid
CID 115932315
2-[methyl(2-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 112576929

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid (CID 112576826) is 2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid is CCCN(c1c(C(=O)O)cccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of 2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid?
The InChIKey is FFGZNTBLDSUYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-2-8-14(9-6-7-9)12-10(13(16)17)4-3-5-11(12)15(18)19/h3-5,9H,2,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid?
2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(propyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 112576826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).