(3-carboxy-4-nitrophenyl)-trimethylazanium

C10H13N2O4+ — CID 50991259

IUPAC(3-carboxy-4-nitrophenyl)-trimethylazanium
SMILESC[N+](C)(C)c1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C10H12N2O4/c1-12(2,3)7-4-5-9(11(15)16)8(6-7)10(13)14/h4-6H,1-3H3/p+1
InChIKeyOIMSQSXBIHSLNH-UHFFFAOYSA-O
MW225.22 g/mol
LogP1.49
Rot. Bonds3

About (3-carboxy-4-nitrophenyl)-trimethylazanium

(3-carboxy-4-nitrophenyl)-trimethylazanium (PubChem CID 50991259) has the molecular formula C10H13N2O4+ and a molecular weight of 225.22 g/mol. Its IUPAC name is (3-carboxy-4-nitrophenyl)-trimethylazanium.

Molecular Properties

Compound Name(3-carboxy-4-nitrophenyl)-trimethylazanium
PubChem CID50991259
Molecular FormulaC10H13N2O4+
Molecular Weight225.22 g/mol
Exact Mass225.09
IUPAC Name(3-carboxy-4-nitrophenyl)-trimethylazanium
SMILESC[N+](C)(C)c1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C10H12N2O4/c1-12(2,3)7-4-5-9(11(15)16)8(6-7)10(13)14/h4-6H,1-3H3/p+1
InChIKeyOIMSQSXBIHSLNH-UHFFFAOYSA-O
XLogP1.49
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(4-carboxy-3-nitrophenyl)-trimethylazanium;trifluoromethanesulfonic acid
CID 87200167
CID 131882464
CID 131882464
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
5-[(3-carboxy-4-nitrophenyl)diselanyl]-2-nitrobenzoic acid
CID 51354468
3-carboxy-4-nitrobenzenediazonium
CID 87256955
CID 91046691
CID 91046691
benzene;2-nitrobenzoic acid
CID 19891435
5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid
CID 160700642
5-(hydroxyiminomethyl)-2-nitrobenzoic acid
CID 172829648
5-[methyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 61404765
5-(4-methylsulfanylanilino)-2-nitrobenzoic acid
CID 29274474
5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
CID 43445975

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-4-nitrophenyl)-trimethylazanium?
The IUPAC name of (3-carboxy-4-nitrophenyl)-trimethylazanium (CID 50991259) is (3-carboxy-4-nitrophenyl)-trimethylazanium.
What is the SMILES notation for (3-carboxy-4-nitrophenyl)-trimethylazanium?
The canonical SMILES for (3-carboxy-4-nitrophenyl)-trimethylazanium is C[N+](C)(C)c1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of (3-carboxy-4-nitrophenyl)-trimethylazanium?
The InChIKey is OIMSQSXBIHSLNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N2O4/c1-12(2,3)7-4-5-9(11(15)16)8(6-7)10(13)14/h4-6H,1-3H3/p+1.
What are the key properties of (3-carboxy-4-nitrophenyl)-trimethylazanium?
(3-carboxy-4-nitrophenyl)-trimethylazanium has a molecular weight of 225.22 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-4-nitrophenyl)-trimethylazanium is sourced from PubChem (CID 50991259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).