2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid

C14H18N2O4 — CID 115542560

IUPAC2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
SMILESCC1(C)C(Nc2cccc(C(=O)O)c2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C14H18N2O4/c1-13(2)12(14(13,3)4)15-9-7-5-6-8(11(17)18)10(9)16(19)20/h5-7,12,15H,1-4H3,(H,17,18)
InChIKeySWOAOKXRAYIEQF-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.14
Rot. Bonds4

About 2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid

2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid (PubChem CID 115542560) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid.

Molecular Properties

Compound Name2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
PubChem CID115542560
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
SMILESCC1(C)C(Nc2cccc(C(=O)O)c2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C14H18N2O4/c1-13(2)12(14(13,3)4)15-9-7-5-6-8(11(17)18)10(9)16(19)20/h5-7,12,15H,1-4H3,(H,17,18)
InChIKeySWOAOKXRAYIEQF-UHFFFAOYSA-N
XLogP3.14
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.14
H-Bond Donors ≤ 52
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

3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid
CID 113332079
3-(cyclohexylamino)-2-nitrobenzoic acid
CID 113332017
3-hydrazinyl-2-nitro-N-(2,2,3,3-tetramethylcyclopropyl)benzamide
CID 115549682
3-(2,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542063
2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid
CID 115542394
3-(2-chloroanilino)-2-nitrobenzoic acid
CID 115542075
3-(2-bromo-3-methylanilino)-2-nitrobenzoic acid
CID 115542604
2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115542190
3-(3,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542113
3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid
CID 113332068
3-(2-hydroxybutylamino)-2-nitrobenzoic acid
CID 114093693
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid?
The IUPAC name of 2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid (CID 115542560) is 2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid.
What is the SMILES notation for 2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid?
The canonical SMILES for 2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid is CC1(C)C(Nc2cccc(C(=O)O)c2[N+](=O)[O-])C1(C)C.
What is the InChIKey of 2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid?
The InChIKey is SWOAOKXRAYIEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-13(2)12(14(13,3)4)15-9-7-5-6-8(11(17)18)10(9)16(19)20/h5-7,12,15H,1-4H3,(H,17,18).
What are the key properties of 2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid?
2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid is sourced from PubChem (CID 115542560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).