2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile

C18H14N4O3 — CID 168543167

IUPAC2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile
SMILESCc1cc(C)cc(Oc2cc(NC=C(C#N)C#N)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H14N4O3/c1-12-3-13(2)5-17(4-12)25-18-7-15(6-16(8-18)22(23)24)21-11-14(9-19)10-20/h3-8,11,21H,1-2H3
InChIKeyBNWGLVFHYXCOKM-UHFFFAOYSA-N
MW334.34 g/mol
LogP4.35
Rot. Bonds5

About 2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile

2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile (PubChem CID 168543167) has the molecular formula C18H14N4O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is 2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile
PubChem CID168543167
Molecular FormulaC18H14N4O3
Molecular Weight334.34 g/mol
Exact Mass334.11
IUPAC Name2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile
SMILESCc1cc(C)cc(Oc2cc(NC=C(C#N)C#N)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H14N4O3/c1-12-3-13(2)5-17(4-12)25-18-7-15(6-16(8-18)22(23)24)21-11-14(9-19)10-20/h3-8,11,21H,1-2H3
InChIKeyBNWGLVFHYXCOKM-UHFFFAOYSA-N
XLogP4.35
TPSA111.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-nitro-5-(2,2,3,3-tetrafluoropropoxy)anilino]methylidene]propanedinitrile
CID 168541403
2-[3-(4-chlorophenoxy)-5-nitroanilino]ethene-1,1,2-tricarbonitrile
CID 168608688
2-[(2,6-dichloro-4-nitroanilino)methylidene]propanedinitrile
CID 168511701
N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 998366
3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345025
3-(3,5-difluorophenoxy)-N-ethyl-5-nitroaniline
CID 80880134
N-[3-(2-methylphenoxy)-5-nitrophenyl]formamide
CID 168652947
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]propanamide
CID 19533416
2-[(3-nitro-5-pyridin-3-yloxyphenyl)hydrazinylidene]propanedinitrile
CID 169339184
1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506175
3-[3-(ethylamino)-5-nitrophenoxy]benzonitrile
CID 80865968
4-[[3-(3,5-dimethylphenoxy)-5-nitrophenyl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496221

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile (CID 168543167) is 2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile is Cc1cc(C)cc(Oc2cc(NC=C(C#N)C#N)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile?
The InChIKey is BNWGLVFHYXCOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3/c1-12-3-13(2)5-17(4-12)25-18-7-15(6-16(8-18)22(23)24)21-11-14(9-19)10-20/h3-8,11,21H,1-2H3.
What are the key properties of 2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile?
2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile has a molecular weight of 334.34 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,5-dimethylphenoxy)-5-nitroanilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).