3,4-diamino-2-(hydroxymethyl)benzoic acid

C8H10N2O3 — CID 163777335

IUPAC3,4-diamino-2-(hydroxymethyl)benzoic acid
SMILESNc1ccc(C(=O)O)c(CO)c1N
InChIInChI=1S/C8H10N2O3/c9-6-2-1-4(8(12)13)5(3-11)7(6)10/h1-2,11H,3,9-10H2,(H,12,13)
InChIKeyMLPMUUWRTABOQQ-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.04
Rot. Bonds2

About 3,4-diamino-2-(hydroxymethyl)benzoic acid

3,4-diamino-2-(hydroxymethyl)benzoic acid (PubChem CID 163777335) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3,4-diamino-2-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name3,4-diamino-2-(hydroxymethyl)benzoic acid
PubChem CID163777335
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name3,4-diamino-2-(hydroxymethyl)benzoic acid
SMILESNc1ccc(C(=O)O)c(CO)c1N
InChIInChI=1S/C8H10N2O3/c9-6-2-1-4(8(12)13)5(3-11)7(6)10/h1-2,11H,3,9-10H2,(H,12,13)
InChIKeyMLPMUUWRTABOQQ-UHFFFAOYSA-N
XLogP0.04
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(hydroxymethyl)-2-methylbenzoic acid
CID 70595646
3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid
CID 70363525
3,4-diamino-2-chlorobenzoic acid
CID 154372958
3,4-diamino-2-(hydroxymethyl)phenol
CID 69421577
dipotassium;benzene-1,2,3,4-tetramine;3,6-dicarboxybenzene-1,2-diolate
CID 66739034
3,4-diamino-2-phosphonobenzoic acid
CID 66809110
3,4-diamino-2-sulfobenzoic acid
CID 87161662
3-amino-2-[2-(2-amino-6-carboxyphenyl)ethyl]benzoic acid
CID 154093192
3-amino-2-ethyl-4-iodobenzoic acid
CID 69226791
3-amino-2-ethylbenzoic acid
CID 18185344
4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid
CID 172833570
4-amino-2,3-dicarbamoylbenzoic acid
CID 23168446

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-2-(hydroxymethyl)benzoic acid?
The IUPAC name of 3,4-diamino-2-(hydroxymethyl)benzoic acid (CID 163777335) is 3,4-diamino-2-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 3,4-diamino-2-(hydroxymethyl)benzoic acid?
The canonical SMILES for 3,4-diamino-2-(hydroxymethyl)benzoic acid is Nc1ccc(C(=O)O)c(CO)c1N.
What is the InChIKey of 3,4-diamino-2-(hydroxymethyl)benzoic acid?
The InChIKey is MLPMUUWRTABOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c9-6-2-1-4(8(12)13)5(3-11)7(6)10/h1-2,11H,3,9-10H2,(H,12,13).
What are the key properties of 3,4-diamino-2-(hydroxymethyl)benzoic acid?
3,4-diamino-2-(hydroxymethyl)benzoic acid has a molecular weight of 182.18 g/mol, XLogP of 0.04, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-2-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 163777335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).