phenylmethanimine;N-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]hydroxylamine

C18H18N6O — CID 174779210

IUPACphenylmethanimine;N-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]hydroxylamine
SMILESC=CCn1nnnc1C(=NO)c1ccccc1.[H]/N=C/c1ccccc1
InChIInChI=1S/C11H11N5O.C7H7N/c1-2-8-16-11(12-14-15-16)10(13-17)9-6-4-3-5-7-9;8-6-7-4-2-1-3-5-7/h2-7,17H,1,8H2;1-6,8H/b;8-6+
InChIKeyKTPMHLMTYJZBEA-ZQGZPJDTSA-N
MW334.38 g/mol
LogP2.77
Rot. Bonds5

About phenylmethanimine;N-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]hydroxylamine

phenylmethanimine;N-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]hydroxylamine (PubChem CID 174779210) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is phenylmethanimine;N-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Namephenylmethanimine;N-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]hydroxylamine
PubChem CID174779210
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Namephenylmethanimine;N-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]hydroxylamine
SMILESC=CCn1nnnc1C(=NO)c1ccccc1.[H]/N=C/c1ccccc1
InChIInChI=1S/C11H11N5O.C7H7N/c1-2-8-16-11(12-14-15-16)10(13-17)9-6-4-3-5-7-9;8-6-7-4-2-1-3-5-7/h2-7,17H,1,8H2;1-6,8H/b;8-6+
InChIKeyKTPMHLMTYJZBEA-ZQGZPJDTSA-N
XLogP2.77
TPSA100.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenylmethanimine;N-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]hydroxylamine?
The IUPAC name of phenylmethanimine;N-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]hydroxylamine (CID 174779210) is phenylmethanimine;N-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]hydroxylamine.
What is the SMILES notation for phenylmethanimine;N-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]hydroxylamine?
The canonical SMILES for phenylmethanimine;N-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]hydroxylamine is C=CCn1nnnc1C(=NO)c1ccccc1.[H]/N=C/c1ccccc1.
What is the InChIKey of phenylmethanimine;N-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]hydroxylamine?
The InChIKey is KTPMHLMTYJZBEA-ZQGZPJDTSA-N. The full InChI is InChI=1S/C11H11N5O.C7H7N/c1-2-8-16-11(12-14-15-16)10(13-17)9-6-4-3-5-7-9;8-6-7-4-2-1-3-5-7/h2-7,17H,1,8H2;1-6,8H/b;8-6+.
What are the key properties of phenylmethanimine;N-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]hydroxylamine?
phenylmethanimine;N-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]hydroxylamine has a molecular weight of 334.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethanimine;N-[phenyl-(1-prop-2-enyltetrazol-5-yl)methylidene]hydroxylamine is sourced from PubChem (CID 174779210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).