4-(dihydroxyamino)-2-nitro-6-[(E)-[[3-(pyrazol-1-ylmethyl)benzoyl]hydrazinylidene]methyl]phenolate

C18H15N6O6- — CID 137215945

IUPAC4-(dihydroxyamino)-2-nitro-6-[(E)-[[3-(pyrazol-1-ylmethyl)benzoyl]hydrazinylidene]methyl]phenolate
SMILESO=C(N/N=C/c1cc(N(O)O)cc([N+](=O)[O-])c1[O-])c1cccc(Cn2cccn2)c1
InChIInChI=1S/C18H16N6O6/c25-17-14(8-15(23(27)28)9-16(17)24(29)30)10-19-21-18(26)13-4-1-3-12(7-13)11-22-6-2-5-20-22/h1-10,25,27-28H,11H2,(H,21,26)/p-1/b19-10+
InChIKeyYTCRJGSCOKSMTD-VXLYETTFSA-M
MW411.35 g/mol
LogP1.26
Rot. Bonds7

About 4-(dihydroxyamino)-2-nitro-6-[(E)-[[3-(pyrazol-1-ylmethyl)benzoyl]hydrazinylidene]methyl]phenolate

4-(dihydroxyamino)-2-nitro-6-[(E)-[[3-(pyrazol-1-ylmethyl)benzoyl]hydrazinylidene]methyl]phenolate (PubChem CID 137215945) has the molecular formula C18H15N6O6- and a molecular weight of 411.35 g/mol. Its IUPAC name is 4-(dihydroxyamino)-2-nitro-6-[(E)-[[3-(pyrazol-1-ylmethyl)benzoyl]hydrazinylidene]methyl]phenolate.

Molecular Properties

Compound Name4-(dihydroxyamino)-2-nitro-6-[(E)-[[3-(pyrazol-1-ylmethyl)benzoyl]hydrazinylidene]methyl]phenolate
PubChem CID137215945
Molecular FormulaC18H15N6O6-
Molecular Weight411.35 g/mol
Exact Mass411.11
IUPAC Name4-(dihydroxyamino)-2-nitro-6-[(E)-[[3-(pyrazol-1-ylmethyl)benzoyl]hydrazinylidene]methyl]phenolate
SMILESO=C(N/N=C/c1cc(N(O)O)cc([N+](=O)[O-])c1[O-])c1cccc(Cn2cccn2)c1
InChIInChI=1S/C18H16N6O6/c25-17-14(8-15(23(27)28)9-16(17)24(29)30)10-19-21-18(26)13-4-1-3-12(7-13)11-22-6-2-5-20-22/h1-10,25,27-28H,11H2,(H,21,26)/p-1/b19-10+
InChIKeyYTCRJGSCOKSMTD-VXLYETTFSA-M
XLogP1.26
TPSA169.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

N-[(3-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 724894
N-[(4-methoxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 724961
3-(pyrazol-1-ylmethyl)-N-[(Z)-pyridin-3-ylmethylideneamino]benzamide
CID 5397773
N-[(3-chlorophenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 725007
N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 136858110
N-[(6-methyl-2-pyridinyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 724913
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 1268478
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
CID 135688732
3-iodo-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 5332346
N-(2-propoxyethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 70772428
N-(2-phenylethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 35764030
2-[[(6-methylpyridine-3-carbonyl)hydrazinylidene]methyl]-6-nitrophenolate
CID 7334477

Frequently Asked Questions

What is the IUPAC name of 4-(dihydroxyamino)-2-nitro-6-[(E)-[[3-(pyrazol-1-ylmethyl)benzoyl]hydrazinylidene]methyl]phenolate?
The IUPAC name of 4-(dihydroxyamino)-2-nitro-6-[(E)-[[3-(pyrazol-1-ylmethyl)benzoyl]hydrazinylidene]methyl]phenolate (CID 137215945) is 4-(dihydroxyamino)-2-nitro-6-[(E)-[[3-(pyrazol-1-ylmethyl)benzoyl]hydrazinylidene]methyl]phenolate.
What is the SMILES notation for 4-(dihydroxyamino)-2-nitro-6-[(E)-[[3-(pyrazol-1-ylmethyl)benzoyl]hydrazinylidene]methyl]phenolate?
The canonical SMILES for 4-(dihydroxyamino)-2-nitro-6-[(E)-[[3-(pyrazol-1-ylmethyl)benzoyl]hydrazinylidene]methyl]phenolate is O=C(N/N=C/c1cc(N(O)O)cc([N+](=O)[O-])c1[O-])c1cccc(Cn2cccn2)c1.
What is the InChIKey of 4-(dihydroxyamino)-2-nitro-6-[(E)-[[3-(pyrazol-1-ylmethyl)benzoyl]hydrazinylidene]methyl]phenolate?
The InChIKey is YTCRJGSCOKSMTD-VXLYETTFSA-M. The full InChI is InChI=1S/C18H16N6O6/c25-17-14(8-15(23(27)28)9-16(17)24(29)30)10-19-21-18(26)13-4-1-3-12(7-13)11-22-6-2-5-20-22/h1-10,25,27-28H,11H2,(H,21,26)/p-1/b19-10+.
What are the key properties of 4-(dihydroxyamino)-2-nitro-6-[(E)-[[3-(pyrazol-1-ylmethyl)benzoyl]hydrazinylidene]methyl]phenolate?
4-(dihydroxyamino)-2-nitro-6-[(E)-[[3-(pyrazol-1-ylmethyl)benzoyl]hydrazinylidene]methyl]phenolate has a molecular weight of 411.35 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dihydroxyamino)-2-nitro-6-[(E)-[[3-(pyrazol-1-ylmethyl)benzoyl]hydrazinylidene]methyl]phenolate is sourced from PubChem (CID 137215945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).