N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine

C12H14N6O2 — CID 19617455

IUPACN-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
SMILESC=CCOc1ccc(/C=N/Nc2nn[nH]n2)cc1OC
InChIInChI=1S/C12H14N6O2/c1-3-6-20-10-5-4-9(7-11(10)19-2)8-13-14-12-15-17-18-16-12/h3-5,7-8H,1,6H2,2H3,(H2,14,15,16,17,18)/b13-8+
InChIKeyVMPWRPHJCVOHDD-MDWZMJQESA-N
MW274.28 g/mol
LogP1.22
Rot. Bonds7

About N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine

N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine (PubChem CID 19617455) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine.

Molecular Properties

Compound NameN-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
PubChem CID19617455
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC NameN-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
SMILESC=CCOc1ccc(/C=N/Nc2nn[nH]n2)cc1OC
InChIInChI=1S/C12H14N6O2/c1-3-6-20-10-5-4-9(7-11(10)19-2)8-13-14-12-15-17-18-16-12/h3-5,7-8H,1,6H2,2H3,(H2,14,15,16,17,18)/b13-8+
InChIKeyVMPWRPHJCVOHDD-MDWZMJQESA-N
XLogP1.22
TPSA97.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.22
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 2829078
4-fluoro-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]aniline
CID 9076506
[2-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenyl] 2-chloro-4,5-difluorobenzoate
CID 6065646
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methylaniline
CID 9060725
2-chloro-6-methoxy-4-[(Z)-(2H-tetrazol-5-ylhydrazinylidene)methyl]phenol
CID 136742487
N-[(E)-[4-(diethylamino)-2-prop-2-enoxyphenyl]methylideneamino]-2H-tetrazol-5-amine
CID 18527337
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2H-tetrazol-5-amine
CID 5035855
N-[(4-ethylphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 4153256
2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide
CID 3247960
N-[(Z)-(4-chlorophenyl)methylideneamino]-2H-tetrazol-5-amine
CID 7188525
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4,6-diphenylpyrimidin-2-amine
CID 5338271
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 126126513

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine?
The IUPAC name of N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine (CID 19617455) is N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine.
What is the SMILES notation for N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine?
The canonical SMILES for N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine is C=CCOc1ccc(/C=N/Nc2nn[nH]n2)cc1OC.
What is the InChIKey of N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine?
The InChIKey is VMPWRPHJCVOHDD-MDWZMJQESA-N. The full InChI is InChI=1S/C12H14N6O2/c1-3-6-20-10-5-4-9(7-11(10)19-2)8-13-14-12-15-17-18-16-12/h3-5,7-8H,1,6H2,2H3,(H2,14,15,16,17,18)/b13-8+.
What are the key properties of N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine?
N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine has a molecular weight of 274.28 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2H-tetrazol-5-amine is sourced from PubChem (CID 19617455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).