5-[(E)-hydroxyiminomethyl]-2,3-dimethylbenzonitrile

C10H10N2O — CID 118563839

IUPAC5-[(E)-hydroxyiminomethyl]-2,3-dimethylbenzonitrile
SMILESCc1cc(/C=N/O)cc(C#N)c1C
InChIInChI=1S/C10H10N2O/c1-7-3-9(6-12-13)4-10(5-11)8(7)2/h3-4,6,13H,1-2H3/b12-6+
InChIKeyPMARHNSPRVWRTP-WUXMJOGZSA-N
MW174.20 g/mol
LogP1.98
Rot. Bonds1

About 5-[(E)-hydroxyiminomethyl]-2,3-dimethylbenzonitrile

5-[(E)-hydroxyiminomethyl]-2,3-dimethylbenzonitrile (PubChem CID 118563839) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 5-[(E)-hydroxyiminomethyl]-2,3-dimethylbenzonitrile.

Molecular Properties

Compound Name5-[(E)-hydroxyiminomethyl]-2,3-dimethylbenzonitrile
PubChem CID118563839
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name5-[(E)-hydroxyiminomethyl]-2,3-dimethylbenzonitrile
SMILESCc1cc(/C=N/O)cc(C#N)c1C
InChIInChI=1S/C10H10N2O/c1-7-3-9(6-12-13)4-10(5-11)8(7)2/h3-4,6,13H,1-2H3/b12-6+
InChIKeyPMARHNSPRVWRTP-WUXMJOGZSA-N
XLogP1.98
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(NE)-N-[(4-methoxy-3,5-dimethylphenyl)methylidene]hydroxylamine
CID 58938988
4-[(E)-hydroxyiminomethyl]-2-propan-2-ylbenzonitrile
CID 121221920
2-chloro-4-(hydroxyiminomethyl)benzonitrile
CID 73410963
(3-cyano-4,5-dimethylphenyl)boronic acid
CID 167728304
4-methanehydrazonoyl-2-methylbenzonitrile
CID 168529206
5-(2-aminoacetyl)-2,3-dimethylbenzonitrile
CID 117281105
3-acetyl-5-formyl-2-methylbenzonitrile
CID 171016082
4-(2-cyanoethenyl)-2-methylbenzonitrile
CID 169483493
5-[(Z)-hydroxyiminomethyl]-3-methyl-1H-pyridine-2-thione
CID 137138262
N-[(3-bromo-4-methylphenyl)methylidene]hydroxylamine
CID 86694674
3,6-dimethylbenzene-1,2,4-tricarbonitrile
CID 12732461
5-(aminooxymethyl)-2,3-dimethylbenzonitrile
CID 117277341

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-hydroxyiminomethyl]-2,3-dimethylbenzonitrile?
The IUPAC name of 5-[(E)-hydroxyiminomethyl]-2,3-dimethylbenzonitrile (CID 118563839) is 5-[(E)-hydroxyiminomethyl]-2,3-dimethylbenzonitrile.
What is the SMILES notation for 5-[(E)-hydroxyiminomethyl]-2,3-dimethylbenzonitrile?
The canonical SMILES for 5-[(E)-hydroxyiminomethyl]-2,3-dimethylbenzonitrile is Cc1cc(/C=N/O)cc(C#N)c1C.
What is the InChIKey of 5-[(E)-hydroxyiminomethyl]-2,3-dimethylbenzonitrile?
The InChIKey is PMARHNSPRVWRTP-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H10N2O/c1-7-3-9(6-12-13)4-10(5-11)8(7)2/h3-4,6,13H,1-2H3/b12-6+.
What are the key properties of 5-[(E)-hydroxyiminomethyl]-2,3-dimethylbenzonitrile?
5-[(E)-hydroxyiminomethyl]-2,3-dimethylbenzonitrile has a molecular weight of 174.20 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-hydroxyiminomethyl]-2,3-dimethylbenzonitrile is sourced from PubChem (CID 118563839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).