2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid

C12H16N2O4 — CID 112576864

IUPAC2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
SMILESCC(C)(C)CNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-12(2,3)7-13-10-8(11(15)16)5-4-6-9(10)14(17)18/h4-6,13H,7H2,1-3H3,(H,15,16)
InChIKeyMZUDIXCGZROMNU-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.75
Rot. Bonds4

About 2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid

2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid (PubChem CID 112576864) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
PubChem CID112576864
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
SMILESCC(C)(C)CNc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-12(2,3)7-13-10-8(11(15)16)5-4-6-9(10)14(17)18/h4-6,13H,7H2,1-3H3,(H,15,16)
InChIKeyMZUDIXCGZROMNU-UHFFFAOYSA-N
XLogP2.75
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.75
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-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid
CID 115932328
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944
3-nitro-2-(octylamino)benzoic acid
CID 115932549
2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
CID 106287084
3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
CID 115932186
3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid
CID 67803280
3-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 112576885
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid
CID 106350412
3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid
CID 88792928
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid
CID 115932384
2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid
CID 113472830

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid?
The IUPAC name of 2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid (CID 112576864) is 2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid?
The canonical SMILES for 2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid is CC(C)(C)CNc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid?
The InChIKey is MZUDIXCGZROMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-12(2,3)7-13-10-8(11(15)16)5-4-6-9(10)14(17)18/h4-6,13H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid?
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 112576864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).