(E)-3-amino-2-[N-(1-aminoethenyl)-C-(4-chloro-3-methoxyphenyl)carbonimidoyl]prop-2-enenitrile

C13H13ClN4O — CID 173495797

IUPAC(E)-3-amino-2-[N-(1-aminoethenyl)-C-(4-chloro-3-methoxyphenyl)carbonimidoyl]prop-2-enenitrile
SMILESC=C(N)N=C(/C(C#N)=C\N)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C13H13ClN4O/c1-8(17)18-13(10(6-15)7-16)9-3-4-11(14)12(5-9)19-2/h3-6H,1,15,17H2,2H3/b10-6-,18-13?
InChIKeyUWZWSPDTZPDBDB-REFQQJSESA-N
MW276.73 g/mol
LogP1.93
Rot. Bonds4

About (E)-3-amino-2-[N-(1-aminoethenyl)-C-(4-chloro-3-methoxyphenyl)carbonimidoyl]prop-2-enenitrile

(E)-3-amino-2-[N-(1-aminoethenyl)-C-(4-chloro-3-methoxyphenyl)carbonimidoyl]prop-2-enenitrile (PubChem CID 173495797) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is (E)-3-amino-2-[N-(1-aminoethenyl)-C-(4-chloro-3-methoxyphenyl)carbonimidoyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-[N-(1-aminoethenyl)-C-(4-chloro-3-methoxyphenyl)carbonimidoyl]prop-2-enenitrile
PubChem CID173495797
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name(E)-3-amino-2-[N-(1-aminoethenyl)-C-(4-chloro-3-methoxyphenyl)carbonimidoyl]prop-2-enenitrile
SMILESC=C(N)N=C(/C(C#N)=C\N)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C13H13ClN4O/c1-8(17)18-13(10(6-15)7-16)9-3-4-11(14)12(5-9)19-2/h3-6H,1,15,17H2,2H3/b10-6-,18-13?
InChIKeyUWZWSPDTZPDBDB-REFQQJSESA-N
XLogP1.93
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 82075902
N'-(4-chloro-3-methoxyphenyl)ethanimidamide
CID 107623277
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
2-(4-chloro-3-methoxyphenyl)-2-oxoacetic acid
CID 131014896
(E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 54784956
(4-chloro-3-methoxyphenyl)-cyclopropylmethanone
CID 79700352
4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one
CID 116594998
1-chloro-4-(4-chloro-3-methoxyphenyl)-2-methoxybenzene
CID 800758
(E)-2-(3,4-dimethoxybenzoyl)-3-(dimethylamino)prop-2-enenitrile
CID 14673985
(4-chloro-3-methoxyphenyl)-(2-methoxy-5-methylphenyl)methanone
CID 115781862
(Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 912086
(Z)-1-(4-chloro-3-methoxyphenyl)-2-ethylbut-2-en-1-one
CID 103447312

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[N-(1-aminoethenyl)-C-(4-chloro-3-methoxyphenyl)carbonimidoyl]prop-2-enenitrile?
The IUPAC name of (E)-3-amino-2-[N-(1-aminoethenyl)-C-(4-chloro-3-methoxyphenyl)carbonimidoyl]prop-2-enenitrile (CID 173495797) is (E)-3-amino-2-[N-(1-aminoethenyl)-C-(4-chloro-3-methoxyphenyl)carbonimidoyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-[N-(1-aminoethenyl)-C-(4-chloro-3-methoxyphenyl)carbonimidoyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-[N-(1-aminoethenyl)-C-(4-chloro-3-methoxyphenyl)carbonimidoyl]prop-2-enenitrile is C=C(N)N=C(/C(C#N)=C\N)c1ccc(Cl)c(OC)c1.
What is the InChIKey of (E)-3-amino-2-[N-(1-aminoethenyl)-C-(4-chloro-3-methoxyphenyl)carbonimidoyl]prop-2-enenitrile?
The InChIKey is UWZWSPDTZPDBDB-REFQQJSESA-N. The full InChI is InChI=1S/C13H13ClN4O/c1-8(17)18-13(10(6-15)7-16)9-3-4-11(14)12(5-9)19-2/h3-6H,1,15,17H2,2H3/b10-6-,18-13?.
What are the key properties of (E)-3-amino-2-[N-(1-aminoethenyl)-C-(4-chloro-3-methoxyphenyl)carbonimidoyl]prop-2-enenitrile?
(E)-3-amino-2-[N-(1-aminoethenyl)-C-(4-chloro-3-methoxyphenyl)carbonimidoyl]prop-2-enenitrile has a molecular weight of 276.73 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[N-(1-aminoethenyl)-C-(4-chloro-3-methoxyphenyl)carbonimidoyl]prop-2-enenitrile is sourced from PubChem (CID 173495797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).