(Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile

C12H10N4O — CID 70420350

IUPAC(Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile
SMILESCOc1cccc(/C=N/C(C#N)=C(\N)C#N)c1
InChIInChI=1S/C12H10N4O/c1-17-10-4-2-3-9(5-10)8-16-12(7-14)11(15)6-13/h2-5,8H,15H2,1H3/b12-11-,16-8+
InChIKeyNSCPLJFABHZGBQ-JCQHQYFWSA-N
MW226.24 g/mol
LogP1.33
Rot. Bonds3

About (Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile

(Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile (PubChem CID 70420350) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is (Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile.

Molecular Properties

Compound Name(Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile
PubChem CID70420350
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name(Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile
SMILESCOc1cccc(/C=N/C(C#N)=C(\N)C#N)c1
InChIInChI=1S/C12H10N4O/c1-17-10-4-2-3-9(5-10)8-16-12(7-14)11(15)6-13/h2-5,8H,15H2,1H3/b12-11-,16-8+
InChIKeyNSCPLJFABHZGBQ-JCQHQYFWSA-N
XLogP1.33
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.33
H-Bond Donors ≤ 51
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

N'-(2-amino-1,2-dicyanoethenyl)-N-(2,5-dimethoxyphenyl)methanimidamide
CID 3450699
(Z)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 2057524
(Z)-2,3-bis(3-methoxyphenyl)prop-2-enenitrile
CID 10945343
1-[(E)-(3-methoxyphenyl)methylideneamino]-2-methylguanidine
CID 166950258
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
3-(3-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 71903547
1-(3-methoxyphenyl)-N-propan-2-ylmethanimine
CID 23423541
N-[(E)-(3-methoxyphenyl)methylideneamino]methanamine
CID 110339403
1-(3-methoxyphenyl)-N-[2-[(3-methoxyphenyl)methylideneamino]phenyl]methanimine
CID 932000
1,2-bis[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride
CID 86279917
1,3-bis[(Z)-(3-methoxyphenyl)methylideneamino]urea
CID 5414266
1-(3-methoxyphenyl)-N-prop-2-ynylmethanimine
CID 18915525

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile?
The IUPAC name of (Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile (CID 70420350) is (Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile.
What is the SMILES notation for (Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile?
The canonical SMILES for (Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile is COc1cccc(/C=N/C(C#N)=C(\N)C#N)c1.
What is the InChIKey of (Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile?
The InChIKey is NSCPLJFABHZGBQ-JCQHQYFWSA-N. The full InChI is InChI=1S/C12H10N4O/c1-17-10-4-2-3-9(5-10)8-16-12(7-14)11(15)6-13/h2-5,8H,15H2,1H3/b12-11-,16-8+.
What are the key properties of (Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile?
(Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile has a molecular weight of 226.24 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[(3-methoxyphenyl)methylideneamino]but-2-enedinitrile is sourced from PubChem (CID 70420350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).