(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium

C12H14ClN4O2+ — CID 9017530

IUPAC(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium
SMILESC#CCOc1c(Cl)cc(/C=[NH+]/N=C(N)N)cc1OC
InChIInChI=1S/C12H13ClN4O2/c1-3-4-19-11-9(13)5-8(6-10(11)18-2)7-16-17-12(14)15/h1,5-7H,4H2,2H3,(H4,14,15,17)/p+1/b16-7+
InChIKeyXJMISXMTKSHORZ-FRKPEAEDSA-O
MW281.72 g/mol
LogP-0.95
Rot. Bonds5

About (E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium

(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium (PubChem CID 9017530) has the molecular formula C12H14ClN4O2+ and a molecular weight of 281.72 g/mol. Its IUPAC name is (E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium.

Molecular Properties

Compound Name(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium
PubChem CID9017530
Molecular FormulaC12H14ClN4O2+
Molecular Weight281.72 g/mol
Exact Mass281.08
IUPAC Name(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium
SMILESC#CCOc1c(Cl)cc(/C=[NH+]/N=C(N)N)cc1OC
InChIInChI=1S/C12H13ClN4O2/c1-3-4-19-11-9(13)5-8(6-10(11)18-2)7-16-17-12(14)15/h1,5-7H,4H2,2H3,(H4,14,15,17)/p+1/b16-7+
InChIKeyXJMISXMTKSHORZ-FRKPEAEDSA-O
XLogP-0.95
TPSA96.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium
CID 9017543
1-chloro-3-methoxy-5-[(E)-2-nitroethenyl]-2-prop-2-ynoxybenzene
CID 2181097
(E)-(3-bromo-5-methoxy-4-propoxyphenyl)methylidene-(diaminomethylideneamino)azanium
CID 7971789
(NZ)-N-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 124581265
(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidenehydrazine
CID 168529155
4-[(2Z)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9012927
N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148265
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 7515050
(NE)-N-[(3,5-dichloro-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 6894421
2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 17245447
N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3430902
(3R)-3-[(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]-6-methylpyran-2,4-dione
CID 94189174

Frequently Asked Questions

What is the IUPAC name of (E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
The IUPAC name of (E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium (CID 9017530) is (E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium.
What is the SMILES notation for (E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
The canonical SMILES for (E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium is C#CCOc1c(Cl)cc(/C=[NH+]/N=C(N)N)cc1OC.
What is the InChIKey of (E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
The InChIKey is XJMISXMTKSHORZ-FRKPEAEDSA-O. The full InChI is InChI=1S/C12H13ClN4O2/c1-3-4-19-11-9(13)5-8(6-10(11)18-2)7-16-17-12(14)15/h1,5-7H,4H2,2H3,(H4,14,15,17)/p+1/b16-7+.
What are the key properties of (E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium has a molecular weight of 281.72 g/mol, XLogP of -0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene-(diaminomethylideneamino)azanium is sourced from PubChem (CID 9017530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).