3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid

C12H14N2O4 — CID 113332079

IUPAC3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid
SMILESCC1(C)CC1Nc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-12(2)6-9(12)13-8-5-3-4-7(11(15)16)10(8)14(17)18/h3-5,9,13H,6H2,1-2H3,(H,15,16)
InChIKeyQKOJBJVDOUBQMB-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.50
Rot. Bonds4

About 3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid

3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid (PubChem CID 113332079) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid
PubChem CID113332079
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid
SMILESCC1(C)CC1Nc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O4/c1-12(2)6-9(12)13-8-5-3-4-7(11(15)16)10(8)14(17)18/h3-5,9,13H,6H2,1-2H3,(H,15,16)
InChIKeyQKOJBJVDOUBQMB-UHFFFAOYSA-N
XLogP2.50
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.50
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

2-nitro-3-[(2,2,3,3-tetramethylcyclopropyl)amino]benzoic acid
CID 115542560
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline
CID 61397699
3-(cyclohexylamino)-2-nitrobenzoic acid
CID 113332017
2-nitro-3-[(2-oxopiperidin-3-yl)amino]benzoic acid
CID 115542394
3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid
CID 113332068
3-(2-hydroxybutylamino)-2-nitrobenzoic acid
CID 114093693
3-(2-chloroanilino)-2-nitrobenzoic acid
CID 115542075
3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid
CID 106287193
3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid
CID 115542191
3-(2-bromo-3-methylanilino)-2-nitrobenzoic acid
CID 115542604
3-(2,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542063
3-(3,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542113

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid?
The IUPAC name of 3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid (CID 113332079) is 3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid is CC1(C)CC1Nc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid?
The InChIKey is QKOJBJVDOUBQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-12(2)6-9(12)13-8-5-3-4-7(11(15)16)10(8)14(17)18/h3-5,9,13H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid?
3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid has a molecular weight of 250.25 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylcyclopropyl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 113332079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).