N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide

C11H15N5O5-2 — CID 21157423

IUPACN-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide
SMILESCC(=O)C/N=C(\C)NNc1ccc(N([O-])[O-])cc1N(O)O
InChIInChI=1S/C11H15N5O5/c1-7(17)6-12-8(2)13-14-10-4-3-9(15(18)19)5-11(10)16(20)21/h3-5,14,20-21H,6H2,1-2H3,(H,12,13)/q-2
InChIKeyJJANBBYPTDLHQP-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.00
Rot. Bonds6

About N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide

N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide (PubChem CID 21157423) has the molecular formula C11H15N5O5-2 and a molecular weight of 297.27 g/mol. Its IUPAC name is N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide.

Molecular Properties

Compound NameN-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide
PubChem CID21157423
Molecular FormulaC11H15N5O5-2
Molecular Weight297.27 g/mol
Exact Mass297.11
IUPAC NameN-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide
SMILESCC(=O)C/N=C(\C)NNc1ccc(N([O-])[O-])cc1N(O)O
InChIInChI=1S/C11H15N5O5/c1-7(17)6-12-8(2)13-14-10-4-3-9(15(18)19)5-11(10)16(20)21/h3-5,14,20-21H,6H2,1-2H3,(H,12,13)/q-2
InChIKeyJJANBBYPTDLHQP-UHFFFAOYSA-N
XLogP1.00
TPSA146.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]-2,2,2-trifluoroacetamide
CID 163147693
2-N,2-N-dihydroxy-1-N-(2-methylprop-2-enylideneamino)-4-N,4-N-dioxidobenzene-1,2,4-triamine
CID 163172164
N-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide
CID 163154528
(4E)-4-[[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]hydrazinylidene]-1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-ol
CID 20834114
4-chloro-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
CID 163164042
2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine
CID 163138273
N-[5-acetamido-2-(dihydroxyamino)-4-(dioxidoamino)phenyl]acetamide
CID 163164522
1-[5-(dioxidoamino)-2-methylanilino]-3-(2-methyl-5-nitroanilino)urea
CID 135856113
2-N,2-N-dihydroxy-1-N-[(E)-(8-methyl-2,3,6,7-tetrahydro-1H-azulen-5-ylidene)amino]-4-N,4-N-dioxidobenzene-1,2,4-triamine
CID 20831252
methyl 2-(dihydroxyamino)-4-(dioxidoamino)-6-[hydroxy(oxido)amino]benzoate
CID 163150868
4-[(1R,2S)-1,2-dichloro-2-[4-[(1R,2S)-1,2-dichloro-2-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]ethyl]phenyl]ethyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
CID 163166263
N-[2-[(2Z)-2-[1-[4-[4-[(E)-N-[2,4-bis[hydroxy(oxido)amino]anilino]-C-methylcarbonimidoyl]phenyl]sulfanylphenyl]ethylidene]hydrazinyl]-5-[hydroxy(oxido)amino]phenyl]-N-oxidohydroxylamine
CID 135801134

Frequently Asked Questions

What is the IUPAC name of N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide?
The IUPAC name of N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide (CID 21157423) is N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide.
What is the SMILES notation for N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide?
The canonical SMILES for N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide is CC(=O)C/N=C(\C)NNc1ccc(N([O-])[O-])cc1N(O)O.
What is the InChIKey of N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide?
The InChIKey is JJANBBYPTDLHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O5/c1-7(17)6-12-8(2)13-14-10-4-3-9(15(18)19)5-11(10)16(20)21/h3-5,14,20-21H,6H2,1-2H3,(H,12,13)/q-2.
What are the key properties of N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide?
N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide has a molecular weight of 297.27 g/mol, XLogP of 1.00, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide is sourced from PubChem (CID 21157423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).