4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile

C9H8N2O2 — CID 16659220

IUPAC4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1/C=N/O
InChIInChI=1S/C9H8N2O2/c1-13-9-4-7(5-10)2-3-8(9)6-11-12/h2-4,6,12H,1H3/b11-6+
InChIKeyVJZIDSIVIIPGSE-IZZDOVSWSA-N
MW176.17 g/mol
LogP1.37
Rot. Bonds2

About 4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile

4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile (PubChem CID 16659220) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile
PubChem CID16659220
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1/C=N/O
InChIInChI=1S/C9H8N2O2/c1-13-9-4-7(5-10)2-3-8(9)6-11-12/h2-4,6,12H,1H3/b11-6+
InChIKeyVJZIDSIVIIPGSE-IZZDOVSWSA-N
XLogP1.37
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile
CID 87293148
N-[(4-chloro-2-methoxyphenyl)methylidene]hydroxylamine
CID 71832955
3-(4-cyano-2-methoxyphenyl)prop-2-enamide
CID 169482899
4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile
CID 153372839
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride
CID 174516125
4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile
CID 169462928
4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile
CID 87782492
ethyl 3-(4-cyano-2-methoxyphenyl)prop-2-enoate
CID 169481283
3-methoxy-4-sulfanylbenzonitrile
CID 4713200
(4-cyano-2-methoxyphenyl)borinic acid
CID 144769726
3-methoxy-4-[(E)-3-oxo-3-(3,4,5-trihydroxyphenyl)prop-1-enyl]benzonitrile
CID 172559228

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile?
The IUPAC name of 4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile (CID 16659220) is 4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile is COc1cc(C#N)ccc1/C=N/O.
What is the InChIKey of 4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile?
The InChIKey is VJZIDSIVIIPGSE-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-13-9-4-7(5-10)2-3-8(9)6-11-12/h2-4,6,12H,1H3/b11-6+.
What are the key properties of 4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile?
4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile has a molecular weight of 176.17 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile is sourced from PubChem (CID 16659220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).