2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine

C16H16N4O4-2 — CID 163138273

IUPAC2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine
SMILESCC=Cc1ccccc1C=NNc1ccc(N([O-])[O-])cc1N(O)O
InChIInChI=1S/C16H16N4O4/c1-2-5-12-6-3-4-7-13(12)11-17-18-15-9-8-14(19(21)22)10-16(15)20(23)24/h2-11,18,23-24H,1H3/q-2
InChIKeyXGFHBZAPYCMKHJ-UHFFFAOYSA-N
MW328.33 g/mol
LogP3.55
Rot. Bonds6

About 2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine

2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine (PubChem CID 163138273) has the molecular formula C16H16N4O4-2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine.

Molecular Properties

Compound Name2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine
PubChem CID163138273
Molecular FormulaC16H16N4O4-2
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine
SMILESCC=Cc1ccccc1C=NNc1ccc(N([O-])[O-])cc1N(O)O
InChIInChI=1S/C16H16N4O4/c1-2-5-12-6-3-4-7-13(12)11-17-18-15-9-8-14(19(21)22)10-16(15)20(23)24/h2-11,18,23-24H,1H3/q-2
InChIKeyXGFHBZAPYCMKHJ-UHFFFAOYSA-N
XLogP3.55
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(5-bromonaphthalen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine
CID 163149932
2-N,2-N-dihydroxy-1-N-(2-methylprop-2-enylideneamino)-4-N,4-N-dioxidobenzene-1,2,4-triamine
CID 163172164
1-N-[(2-ethylcyclohexen-1-yl)methylideneamino]-2-N,2-N-dihydroxy-4-N,4-N-dioxidobenzene-1,2,4-triamine
CID 163163694
(NE)-N-[[2-[(E)-prop-1-enyl]phenyl]methylidene]hydroxylamine
CID 15033296
4-[2-[4-[2-[2-(dihydroxyamino)-4-(dioxidoamino)phenyl]ethenyl]phenyl]ethenyl]-3-N,3-N-dihydroxy-1-N,1-N-dioxidobenzene-1,3-diamine
CID 163177852
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
N-[2-(dihydroxyamino)-4-(dioxidoamino)anilino]-N'-(2-oxopropyl)ethanimidamide
CID 21157423
2-[N-ethyl-3-methyl-4-[(Z)-[(2-nitrophenyl)hydrazinylidene]methyl]anilino]ethanol
CID 9059235
5-(diethylamino)-2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135559916
3-N,3-N-dihydroxy-4-isoquinolin-2-ium-2-yl-1-N,1-N-dioxidobenzene-1,3-diamine
CID 21144817
N-(2-prop-1-enylphenyl)hydroxylamine
CID 57180456
4-[2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3354356

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine?
The IUPAC name of 2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine (CID 163138273) is 2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine.
What is the SMILES notation for 2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine?
The canonical SMILES for 2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine is CC=Cc1ccccc1C=NNc1ccc(N([O-])[O-])cc1N(O)O.
What is the InChIKey of 2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine?
The InChIKey is XGFHBZAPYCMKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-2-5-12-6-3-4-7-13(12)11-17-18-15-9-8-14(19(21)22)10-16(15)20(23)24/h2-11,18,23-24H,1H3/q-2.
What are the key properties of 2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine?
2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine has a molecular weight of 328.33 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dihydroxy-4-N,4-N-dioxido-1-N-[(2-prop-1-enylphenyl)methylideneamino]benzene-1,2,4-triamine is sourced from PubChem (CID 163138273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).