4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid

C9H11N3O4 — CID 83015837

IUPAC4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
SMILESCN(C)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4/c1-11(2)10-7-4-3-6(9(13)14)5-8(7)12(15)16/h3-5,10H,1-2H3,(H,13,14)
InChIKeyQCAWAWGYYSYMFG-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.18
Rot. Bonds4

About 4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid

4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid (PubChem CID 83015837) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is 4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
PubChem CID83015837
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Name4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
SMILESCN(C)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H11N3O4/c1-11(2)10-7-4-3-6(9(13)14)5-8(7)12(15)16/h3-5,10H,1-2H3,(H,13,14)
InChIKeyQCAWAWGYYSYMFG-UHFFFAOYSA-N
XLogP1.18
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid
CID 61478142
4-anilino-3-nitrobenzoic acid
CID 3824366
4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid
CID 60846117
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
2-(4-fluoro-2-nitrophenyl)-1,1-dimethylhydrazine
CID 114449270
4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid
CID 113485552
4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid
CID 61467854
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid
CID 104517472

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid?
The IUPAC name of 4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid (CID 83015837) is 4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid is CN(C)Nc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid?
The InChIKey is QCAWAWGYYSYMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-11(2)10-7-4-3-6(9(13)14)5-8(7)12(15)16/h3-5,10H,1-2H3,(H,13,14).
What are the key properties of 4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid?
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid has a molecular weight of 225.20 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid is sourced from PubChem (CID 83015837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).