(4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium

C9H13N2O5+ — CID 176970364

IUPAC(4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium
SMILESCOc1cc(C(=O)O)ccc1N[N+](C)(O)O
InChIInChI=1S/C9H12N2O5/c1-11(14,15)10-7-4-3-6(9(12)13)5-8(7)16-2/h3-5,10,14-15H,1-2H3/p+1
InChIKeyQQTWNGBCRPGXBP-UHFFFAOYSA-O
MW229.21 g/mol
LogP0.95
Rot. Bonds4

About (4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium

(4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium (PubChem CID 176970364) has the molecular formula C9H13N2O5+ and a molecular weight of 229.21 g/mol. Its IUPAC name is (4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium.

Molecular Properties

Compound Name(4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium
PubChem CID176970364
Molecular FormulaC9H13N2O5+
Molecular Weight229.21 g/mol
Exact Mass229.08
IUPAC Name(4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium
SMILESCOc1cc(C(=O)O)ccc1N[N+](C)(O)O
InChIInChI=1S/C9H12N2O5/c1-11(14,15)10-7-4-3-6(9(12)13)5-8(7)16-2/h3-5,10,14-15H,1-2H3/p+1
InChIKeyQQTWNGBCRPGXBP-UHFFFAOYSA-O
XLogP0.95
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
4-(2-hydroxyhydrazinyl)-3-methoxybenzoic acid
CID 176970330
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
4-(carbamothioylamino)-3-methoxybenzoic acid
CID 91875438
4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid
CID 19099511
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-[[(2R)-2-aminopropanoyl]amino]-3-methoxybenzoic acid
CID 167188995
3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606277
3-methoxy-4-propan-2-ylbenzoic acid
CID 20750185
4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476539
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
4-amino-3-methoxybenzoic acid;ethane
CID 91282219

Frequently Asked Questions

What is the IUPAC name of (4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium?
The IUPAC name of (4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium (CID 176970364) is (4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium.
What is the SMILES notation for (4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium?
The canonical SMILES for (4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium is COc1cc(C(=O)O)ccc1N[N+](C)(O)O.
What is the InChIKey of (4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium?
The InChIKey is QQTWNGBCRPGXBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H12N2O5/c1-11(14,15)10-7-4-3-6(9(12)13)5-8(7)16-2/h3-5,10,14-15H,1-2H3/p+1.
What are the key properties of (4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium?
(4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium has a molecular weight of 229.21 g/mol, XLogP of 0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium is sourced from PubChem (CID 176970364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).