2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile

C18H13N3O4 — CID 9185113

IUPAC2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
SMILESCOc1ccc(C=C(C#N)C#N)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13N3O4/c1-24-17-7-4-14(8-15(10-19)11-20)9-18(17)25-12-13-2-5-16(6-3-13)21(22)23/h2-9H,12H2,1H3
InChIKeyOUYAKKNKPXYLGG-UHFFFAOYSA-N
MW335.32 g/mol
LogP3.61
Rot. Bonds6

About 2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile

2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile (PubChem CID 9185113) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
PubChem CID9185113
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
SMILESCOc1ccc(C=C(C#N)C#N)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13N3O4/c1-24-17-7-4-14(8-15(10-19)11-20)9-18(17)25-12-13-2-5-16(6-3-13)21(22)23/h2-9H,12H2,1H3
InChIKeyOUYAKKNKPXYLGG-UHFFFAOYSA-N
XLogP3.61
TPSA109.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 23860977
2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 4224032
(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide
CID 6154363
(NE)-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898086
methyl N-[(Z)-[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]carbamate
CID 9143032
(E)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374705
3,4-bis[(4-nitrophenyl)methoxy]benzaldehyde
CID 50885590
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3303163
(E)-3-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217083
(Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 75409125
(Z)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 6213568

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile (CID 9185113) is 2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile is COc1ccc(C=C(C#N)C#N)cc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile?
The InChIKey is OUYAKKNKPXYLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c1-24-17-7-4-14(8-15(10-19)11-20)9-18(17)25-12-13-2-5-16(6-3-13)21(22)23/h2-9H,12H2,1H3.
What are the key properties of 2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile?
2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile has a molecular weight of 335.32 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 9185113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).