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

C9H8N2O2 — CID 87293148

IUPAC3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1/C=N\O
InChIInChI=1S/C9H8N2O2/c1-13-9-3-2-7(5-10)4-8(9)6-11-12/h2-4,6,12H,1H3/b11-6-
InChIKeyQRRCJMIFMCBMAX-WDZFZDKYSA-N
MW176.17 g/mol
LogP1.37
Rot. Bonds2

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

3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile (PubChem CID 87293148) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile
PubChem CID87293148
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1/C=N\O
InChIInChI=1S/C9H8N2O2/c1-13-9-3-2-7(5-10)4-8(9)6-11-12/h2-4,6,12H,1H3/b11-6-
InChIKeyQRRCJMIFMCBMAX-WDZFZDKYSA-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

4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile
CID 16659220
N-[(2,5-dimethoxyphenyl)methylidene]hydroxylamine
CID 2755791
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride
CID 174516125
4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile
CID 154720947
3-ethenoxy-4-methoxybenzonitrile
CID 45091196
4-[(E)-but-2-en-2-yl]-3-methoxybenzonitrile
CID 153372839
(NZ)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylidene]hydroxylamine
CID 26596685
3-methoxy-4-sulfanylbenzonitrile
CID 4713200
(4-cyano-2-methoxyphenoxy)boronic acid
CID 153409326
4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile
CID 87782492
6-hydroxy-7-methoxynaphthalene-2-carbonitrile
CID 121009113

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile (CID 87293148) is 3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1/C=N\O.
What is the InChIKey of 3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile?
The InChIKey is QRRCJMIFMCBMAX-WDZFZDKYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-13-9-3-2-7(5-10)4-8(9)6-11-12/h2-4,6,12H,1H3/b11-6-.
What are the key properties of 3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile?
3-[(Z)-hydroxyiminomethyl]-4-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 3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile is sourced from PubChem (CID 87293148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).