N-(2-aminophenyl)-2,3-dihydroxybenzamide;2,3-dihydroxybenzaldehyde;2,3-dihydroxybenzamide;2,3-dihydroxy-N-phenylbenzamide;iron;dihydrate

C40H40Fe2N4O14 — CID 155748467

IUPACN-(2-aminophenyl)-2,3-dihydroxybenzamide;2,3-dihydroxybenzaldehyde;2,3-dihydroxybenzamide;2,3-dihydroxy-N-phenylbenzamide;iron;dihydrate
SMILESNC(=O)c1cccc(O)c1O.Nc1ccccc1NC(=O)c1cccc(O)c1O.O.O.O=C(Nc1ccccc1)c1cccc(O)c1O.O=Cc1cccc(O)c1O.[Fe].[Fe]
InChIInChI=1S/C13H12N2O3.C13H11NO3.C7H7NO3.C7H6O3.2Fe.2H2O/c14-9-5-1-2-6-10(9)15-13(18)8-4-3-7-11(16)12(8)17;15-11-8-4-7-10(12(11)16)13(17)14-9-5-2-1-3-6-9;8-7(11)4-2-1-3-5(9)6(4)10;8-4-5-2-1-3-6(9)7(5)10;;;;/h1-7,16-17H,14H2,(H,15,18);1-8,15-16H,(H,14,17);1-3,9-10H,(H2,8,11);1-4,9-10H;;;2*1H2
InChIKeyVSXFUJJKZSFCCG-UHFFFAOYSA-N
MW912.46 g/mol
LogP3.73
Rot. Bonds6

About N-(2-aminophenyl)-2,3-dihydroxybenzamide;2,3-dihydroxybenzaldehyde;2,3-dihydroxybenzamide;2,3-dihydroxy-N-phenylbenzamide;iron;dihydrate

N-(2-aminophenyl)-2,3-dihydroxybenzamide;2,3-dihydroxybenzaldehyde;2,3-dihydroxybenzamide;2,3-dihydroxy-N-phenylbenzamide;iron;dihydrate (PubChem CID 155748467) has the molecular formula C40H40Fe2N4O14 and a molecular weight of 912.46 g/mol. Its IUPAC name is N-(2-aminophenyl)-2,3-dihydroxybenzamide;2,3-dihydroxybenzaldehyde;2,3-dihydroxybenzamide;2,3-dihydroxy-N-phenylbenzamide;iron;dihydrate.

Molecular Properties

Compound NameN-(2-aminophenyl)-2,3-dihydroxybenzamide;2,3-dihydroxybenzaldehyde;2,3-dihydroxybenzamide;2,3-dihydroxy-N-phenylbenzamide;iron;dihydrate
PubChem CID155748467
Molecular FormulaC40H40Fe2N4O14
Molecular Weight912.46 g/mol
Exact Mass912.12
IUPAC NameN-(2-aminophenyl)-2,3-dihydroxybenzamide;2,3-dihydroxybenzaldehyde;2,3-dihydroxybenzamide;2,3-dihydroxy-N-phenylbenzamide;iron;dihydrate
SMILESNC(=O)c1cccc(O)c1O.Nc1ccccc1NC(=O)c1cccc(O)c1O.O.O.O=C(Nc1ccccc1)c1cccc(O)c1O.O=Cc1cccc(O)c1O.[Fe].[Fe]
InChIInChI=1S/C13H12N2O3.C13H11NO3.C7H7NO3.C7H6O3.2Fe.2H2O/c14-9-5-1-2-6-10(9)15-13(18)8-4-3-7-11(16)12(8)17;15-11-8-4-7-10(12(11)16)13(17)14-9-5-2-1-3-6-9;8-7(11)4-2-1-3-5(9)6(4)10;8-4-5-2-1-3-6(9)7(5)10;;;;/h1-7,16-17H,14H2,(H,15,18);1-8,15-16H,(H,14,17);1-3,9-10H,(H2,8,11);1-4,9-10H;;;2*1H2
InChIKeyVSXFUJJKZSFCCG-UHFFFAOYSA-N
XLogP3.73
TPSA369.22 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.46
LogP ≤ 53.73
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

bis(N-(2-aminophenyl)-2,3-dihydroxybenzamide);bis(2,3-dihydroxybenzaldehyde);iron;methylideneiron;dihydrate
CID 155748488
2-amino-N-[2-[[2-(phenylcarbamoyl)phenyl]carbamoyl]phenyl]benzamide
CID 71601154
N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide
CID 114343600
2-amino-N-(3-carbamoylphenyl)benzamide
CID 43402945
5-amino-2-[(2,3-dihydroxybenzoyl)amino]benzoic acid
CID 114343199
N-(4-amino-3-fluorophenyl)-2,3-dihydroxybenzamide
CID 114343222
N-[4-(aminomethyl)phenyl]-2,3-dihydroxybenzamide
CID 114343071
2-hydroxy-N-phenylbenzamide
CID 157209959
2,3-dihydroxybenzaldehyde
CID 159243971
3-amino-N-(2-bromophenyl)-2-hydroxybenzamide
CID 113386337
N-(2-aminophenyl)-2-chlorobenzamide
CID 684680
2-hydrazinyl-N-phenylbenzamide
CID 12569370

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-2,3-dihydroxybenzamide;2,3-dihydroxybenzaldehyde;2,3-dihydroxybenzamide;2,3-dihydroxy-N-phenylbenzamide;iron;dihydrate?
The IUPAC name of N-(2-aminophenyl)-2,3-dihydroxybenzamide;2,3-dihydroxybenzaldehyde;2,3-dihydroxybenzamide;2,3-dihydroxy-N-phenylbenzamide;iron;dihydrate (CID 155748467) is N-(2-aminophenyl)-2,3-dihydroxybenzamide;2,3-dihydroxybenzaldehyde;2,3-dihydroxybenzamide;2,3-dihydroxy-N-phenylbenzamide;iron;dihydrate.
What is the SMILES notation for N-(2-aminophenyl)-2,3-dihydroxybenzamide;2,3-dihydroxybenzaldehyde;2,3-dihydroxybenzamide;2,3-dihydroxy-N-phenylbenzamide;iron;dihydrate?
The canonical SMILES for N-(2-aminophenyl)-2,3-dihydroxybenzamide;2,3-dihydroxybenzaldehyde;2,3-dihydroxybenzamide;2,3-dihydroxy-N-phenylbenzamide;iron;dihydrate is NC(=O)c1cccc(O)c1O.Nc1ccccc1NC(=O)c1cccc(O)c1O.O.O.O=C(Nc1ccccc1)c1cccc(O)c1O.O=Cc1cccc(O)c1O.[Fe].[Fe].
What is the InChIKey of N-(2-aminophenyl)-2,3-dihydroxybenzamide;2,3-dihydroxybenzaldehyde;2,3-dihydroxybenzamide;2,3-dihydroxy-N-phenylbenzamide;iron;dihydrate?
The InChIKey is VSXFUJJKZSFCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3.C13H11NO3.C7H7NO3.C7H6O3.2Fe.2H2O/c14-9-5-1-2-6-10(9)15-13(18)8-4-3-7-11(16)12(8)17;15-11-8-4-7-10(12(11)16)13(17)14-9-5-2-1-3-6-9;8-7(11)4-2-1-3-5(9)6(4)10;8-4-5-2-1-3-6(9)7(5)10;;;;/h1-7,16-17H,14H2,(H,15,18);1-8,15-16H,(H,14,17);1-3,9-10H,(H2,8,11);1-4,9-10H;;;2*1H2.
What are the key properties of N-(2-aminophenyl)-2,3-dihydroxybenzamide;2,3-dihydroxybenzaldehyde;2,3-dihydroxybenzamide;2,3-dihydroxy-N-phenylbenzamide;iron;dihydrate?
N-(2-aminophenyl)-2,3-dihydroxybenzamide;2,3-dihydroxybenzaldehyde;2,3-dihydroxybenzamide;2,3-dihydroxy-N-phenylbenzamide;iron;dihydrate has a molecular weight of 912.46 g/mol, XLogP of 3.73, 6 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-2,3-dihydroxybenzamide;2,3-dihydroxybenzaldehyde;2,3-dihydroxybenzamide;2,3-dihydroxy-N-phenylbenzamide;iron;dihydrate is sourced from PubChem (CID 155748467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).