(2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile

C9H7N3O2 — CID 136857277

IUPAC(2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile
SMILESN#CC(=N/O)/C(=N/O)c1ccccc1
InChIInChI=1S/C9H7N3O2/c10-6-8(11-13)9(12-14)7-4-2-1-3-5-7/h1-5,13-14H/b11-8-,12-9+
InChIKeyOMQXRBPFXVXZMI-QABOREQESA-N
MW189.17 g/mol
LogP1.22
Rot. Bonds2

About (2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile

(2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile (PubChem CID 136857277) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is (2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name(2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile
PubChem CID136857277
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name(2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile
SMILESN#CC(=N/O)/C(=N/O)c1ccccc1
InChIInChI=1S/C9H7N3O2/c10-6-8(11-13)9(12-14)7-4-2-1-3-5-7/h1-5,13-14H/b11-8-,12-9+
InChIKeyOMQXRBPFXVXZMI-QABOREQESA-N
XLogP1.22
TPSA88.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile
CID 84819208
(2E)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile
CID 15731536
N-(2-methyl-1-phenylprop-2-enylidene)hydroxylamine
CID 73116354
2-hydroxyimino-2-phenylacetonitrile;methyl cyanate
CID 173433302
N-(2-hydrazinylidene-3,3-dimethyl-1-phenylbutylidene)hydroxylamine
CID 135410624
N'-hydroxybenzenecarboximidamide;pentahydrate
CID 174367022
1,2-diphenylethane-1,2-di(18O2)one
CID 101209635
(2Z)-2-(4-chlorophenyl)-2-hydroxyimino-1-phenylethanone
CID 6415852
(2Z)-2-hydroxyimino-2-pyridin-3-ylacetonitrile
CID 15180171
N-hydroxy-2-hydroxyimino-N',2-diphenylethanimidamide
CID 137229272
2-hydroxyimino-2-(4-nitrophenyl)-1-phenylethanone
CID 86222058
N-(benzhydrylideneamino)benzenecarboximidoyl cyanide
CID 165353120

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile?
The IUPAC name of (2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile (CID 136857277) is (2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile.
What is the SMILES notation for (2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile?
The canonical SMILES for (2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile is N#CC(=N/O)/C(=N/O)c1ccccc1.
What is the InChIKey of (2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile?
The InChIKey is OMQXRBPFXVXZMI-QABOREQESA-N. The full InChI is InChI=1S/C9H7N3O2/c10-6-8(11-13)9(12-14)7-4-2-1-3-5-7/h1-5,13-14H/b11-8-,12-9+.
What are the key properties of (2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile?
(2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile has a molecular weight of 189.17 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2,3-bis(hydroxyimino)-3-phenylpropanenitrile is sourced from PubChem (CID 136857277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).