2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate

C18H15N6O7- — CID 59286427

IUPAC2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate
SMILESCOc1ccc(/C=N/NC(=O)c2cc(O)c([O-])c(O)c2)cc1Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C18H16N6O7/c1-31-15-3-2-10(4-12(15)8-23-9-19-18(22-23)24(29)30)7-20-21-17(28)11-5-13(25)16(27)14(26)6-11/h2-7,9,25-27H,8H2,1H3,(H,21,28)/p-1/b20-7+
InChIKeyBTAFNYPXKKFPHL-IFRROFPPSA-M
MW427.35 g/mol
LogP0.49
Rot. Bonds7

About 2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate

2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate (PubChem CID 59286427) has the molecular formula C18H15N6O7- and a molecular weight of 427.35 g/mol. Its IUPAC name is 2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate.

Molecular Properties

Compound Name2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate
PubChem CID59286427
Molecular FormulaC18H15N6O7-
Molecular Weight427.35 g/mol
Exact Mass427.10
IUPAC Name2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate
SMILESCOc1ccc(/C=N/NC(=O)c2cc(O)c([O-])c(O)c2)cc1Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C18H16N6O7/c1-31-15-3-2-10(4-12(15)8-23-9-19-18(22-23)24(29)30)7-20-21-17(28)11-5-13(25)16(27)14(26)6-11/h2-7,9,25-27H,8H2,1H3,(H,21,28)/p-1/b20-7+
InChIKeyBTAFNYPXKKFPHL-IFRROFPPSA-M
XLogP0.49
TPSA188.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.35
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-hydroxy-N-[[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]benzamide
CID 4198817
N-[(Z)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6264010
N-hydroxy-1-[[2-methoxy-5-[[(3,4,5-trihydroxybenzoyl)hydrazinylidene]methyl]phenyl]methyl]-1,2,4-triazol-3-amine oxide
CID 163160801
3,4,5-trihydroxy-N-[(E)-[4-methoxy-3-[(5-nitro-1,3-dihydro-1,2,4-triazol-2-yl)methyl]phenyl]methylideneamino]benzamide
CID 118491438
methyl (E)-2-cyano-3-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]prop-2-enoate
CID 6210241
N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 46496630
[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532467
N-[(E)-[3-[(4-bromopyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 6873952
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide
CID 3582011
[[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea
CID 168534904
N-[(Z)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]benzamide
CID 6163853
4-hydroxy-3-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 71537756

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate?
The IUPAC name of 2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate (CID 59286427) is 2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate.
What is the SMILES notation for 2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate?
The canonical SMILES for 2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate is COc1ccc(/C=N/NC(=O)c2cc(O)c([O-])c(O)c2)cc1Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate?
The InChIKey is BTAFNYPXKKFPHL-IFRROFPPSA-M. The full InChI is InChI=1S/C18H16N6O7/c1-31-15-3-2-10(4-12(15)8-23-9-19-18(22-23)24(29)30)7-20-21-17(28)11-5-13(25)16(27)14(26)6-11/h2-7,9,25-27H,8H2,1H3,(H,21,28)/p-1/b20-7+.
What are the key properties of 2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate?
2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate has a molecular weight of 427.35 g/mol, XLogP of 0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-4-[[(E)-[4-methoxy-3-[(3-nitro-1,2,4-triazol-1-yl)methyl]phenyl]methylideneamino]carbamoyl]phenolate is sourced from PubChem (CID 59286427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).