4-[amino(chloro)amino]-2-methoxybenzoic acid

C8H9ClN2O3 — CID 89409844

IUPAC4-[amino(chloro)amino]-2-methoxybenzoic acid
SMILESCOc1cc(N(N)Cl)ccc1C(=O)O
InChIInChI=1S/C8H9ClN2O3/c1-14-7-4-5(11(9)10)2-3-6(7)8(12)13/h2-4H,10H2,1H3,(H,12,13)
InChIKeyFSZUFJFKIFAALO-UHFFFAOYSA-N
MW216.62 g/mol
LogP1.23
Rot. Bonds3

About 4-[amino(chloro)amino]-2-methoxybenzoic acid

4-[amino(chloro)amino]-2-methoxybenzoic acid (PubChem CID 89409844) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is 4-[amino(chloro)amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[amino(chloro)amino]-2-methoxybenzoic acid
PubChem CID89409844
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Name4-[amino(chloro)amino]-2-methoxybenzoic acid
SMILESCOc1cc(N(N)Cl)ccc1C(=O)O
InChIInChI=1S/C8H9ClN2O3/c1-14-7-4-5(11(9)10)2-3-6(7)8(12)13/h2-4H,10H2,1H3,(H,12,13)
InChIKeyFSZUFJFKIFAALO-UHFFFAOYSA-N
XLogP1.23
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
4-(3-carbamoyl-4-chlorophenyl)-2-methoxybenzoic acid
CID 53228064
4-(3-aminophenyl)-2-methoxybenzoic acid
CID 53224921
4-ethyl-2-methoxybenzoic acid
CID 18687349
4-(2-chlorophenyl)-2-methoxybenzoic acid
CID 53225805
4-(furan-2-yl)-2-methoxybenzoic acid
CID 53224787
4-(4-chloro-3-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53228513
4-(3,5-difluorophenyl)-2-methoxybenzoic acid
CID 53225906
4-(carbamoylamino)-2-methoxybenzoic acid
CID 107208856
4-(3-fluoro-4-methoxyphenyl)-2-methoxybenzoic acid
CID 53226547
2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873

Frequently Asked Questions

What is the IUPAC name of 4-[amino(chloro)amino]-2-methoxybenzoic acid?
The IUPAC name of 4-[amino(chloro)amino]-2-methoxybenzoic acid (CID 89409844) is 4-[amino(chloro)amino]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[amino(chloro)amino]-2-methoxybenzoic acid?
The canonical SMILES for 4-[amino(chloro)amino]-2-methoxybenzoic acid is COc1cc(N(N)Cl)ccc1C(=O)O.
What is the InChIKey of 4-[amino(chloro)amino]-2-methoxybenzoic acid?
The InChIKey is FSZUFJFKIFAALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c1-14-7-4-5(11(9)10)2-3-6(7)8(12)13/h2-4H,10H2,1H3,(H,12,13).
What are the key properties of 4-[amino(chloro)amino]-2-methoxybenzoic acid?
4-[amino(chloro)amino]-2-methoxybenzoic acid has a molecular weight of 216.62 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(chloro)amino]-2-methoxybenzoic acid is sourced from PubChem (CID 89409844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).