3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid

C13H18N2O4 — CID 113332068

IUPAC3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid
SMILESCCC(C)C(C)Nc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-4-8(2)9(3)14-11-7-5-6-10(13(16)17)12(11)15(18)19/h5-9,14H,4H2,1-3H3,(H,16,17)
InChIKeyOCVXRSALGMGCIZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.14
Rot. Bonds6

About 3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid

3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid (PubChem CID 113332068) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid
PubChem CID113332068
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid
SMILESCCC(C)C(C)Nc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-4-8(2)9(3)14-11-7-5-6-10(13(16)17)12(11)15(18)19/h5-9,14H,4H2,1-3H3,(H,16,17)
InChIKeyOCVXRSALGMGCIZ-UHFFFAOYSA-N
XLogP3.14
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
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

1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80802971
3-(2-hydroxybutylamino)-2-nitrobenzoic acid
CID 114093693
3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid
CID 106287193
2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115542190
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139
3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid
CID 113332097
3-butan-2-yloxy-2-nitrobenzoic acid
CID 115541024
2-nitro-3-[1-(oxolan-2-yl)ethylamino]benzoic acid
CID 115542172
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
N-butan-2-yl-3-hydrazinyl-2-nitrobenzamide
CID 115549428
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid
CID 114154296
3-[1-(2,4-dichlorophenyl)ethylamino]-2-nitrobenzoic acid
CID 18467620

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid?
The IUPAC name of 3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid (CID 113332068) is 3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid?
The canonical SMILES for 3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid is CCC(C)C(C)Nc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid?
The InChIKey is OCVXRSALGMGCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-8(2)9(3)14-11-7-5-6-10(13(16)17)12(11)15(18)19/h5-9,14H,4H2,1-3H3,(H,16,17).
What are the key properties of 3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid?
3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid has a molecular weight of 266.30 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid is sourced from PubChem (CID 113332068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).