2-aminobenzoic acid;(Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid;manganese

C13H13MnN3O4 — CID 135995368

IUPAC2-aminobenzoic acid;(Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid;manganese
SMILESNc1ccccc1C(=O)O.O=C(O)/C=C\c1c[nH]cn1.[Mn]
InChIInChI=1S/C7H7NO2.C6H6N2O2.Mn/c8-6-4-2-1-3-5(6)7(9)10;9-6(10)2-1-5-3-7-4-8-5;/h1-4H,8H2,(H,9,10);1-4H,(H,7,8)(H,9,10);/b;2-1-;
InChIKeyWEUBSCMZBOLOBH-FJOGWHKWSA-N
MW330.20 g/mol
LogP1.47
Rot. Bonds3

About 2-aminobenzoic acid;(Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid;manganese

2-aminobenzoic acid;(Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid;manganese (PubChem CID 135995368) has the molecular formula C13H13MnN3O4 and a molecular weight of 330.20 g/mol. Its IUPAC name is 2-aminobenzoic acid;(Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid;manganese.

Molecular Properties

Compound Name2-aminobenzoic acid;(Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid;manganese
PubChem CID135995368
Molecular FormulaC13H13MnN3O4
Molecular Weight330.20 g/mol
Exact Mass330.03
IUPAC Name2-aminobenzoic acid;(Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid;manganese
SMILESNc1ccccc1C(=O)O.O=C(O)/C=C\c1c[nH]cn1.[Mn]
InChIInChI=1S/C7H7NO2.C6H6N2O2.Mn/c8-6-4-2-1-3-5(6)7(9)10;9-6(10)2-1-5-3-7-4-8-5;/h1-4H,8H2,(H,9,10);1-4H,(H,7,8)(H,9,10);/b;2-1-;
InChIKeyWEUBSCMZBOLOBH-FJOGWHKWSA-N
XLogP1.47
TPSA129.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoic acid;(Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid;manganese?
The IUPAC name of 2-aminobenzoic acid;(Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid;manganese (CID 135995368) is 2-aminobenzoic acid;(Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid;manganese.
What is the SMILES notation for 2-aminobenzoic acid;(Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid;manganese?
The canonical SMILES for 2-aminobenzoic acid;(Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid;manganese is Nc1ccccc1C(=O)O.O=C(O)/C=C\c1c[nH]cn1.[Mn].
What is the InChIKey of 2-aminobenzoic acid;(Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid;manganese?
The InChIKey is WEUBSCMZBOLOBH-FJOGWHKWSA-N. The full InChI is InChI=1S/C7H7NO2.C6H6N2O2.Mn/c8-6-4-2-1-3-5(6)7(9)10;9-6(10)2-1-5-3-7-4-8-5;/h1-4H,8H2,(H,9,10);1-4H,(H,7,8)(H,9,10);/b;2-1-;.
What are the key properties of 2-aminobenzoic acid;(Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid;manganese?
2-aminobenzoic acid;(Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid;manganese has a molecular weight of 330.20 g/mol, XLogP of 1.47, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;(Z)-3-(1H-imidazol-4-yl)prop-2-enoic acid;manganese is sourced from PubChem (CID 135995368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).