2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile

C12H10N4O3 — CID 168543300

IUPAC2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile
SMILESCCOc1ccc(NC=C(C#N)C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O3/c1-2-19-12-4-3-10(5-11(12)16(17)18)15-8-9(6-13)7-14/h3-5,8,15H,2H2,1H3
InChIKeyRWLRCIXHNZBJGJ-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.34
Rot. Bonds5

About 2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile

2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile (PubChem CID 168543300) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile
PubChem CID168543300
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile
SMILESCCOc1ccc(NC=C(C#N)C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O3/c1-2-19-12-4-3-10(5-11(12)16(17)18)15-8-9(6-13)7-14/h3-5,8,15H,2H2,1H3
InChIKeyRWLRCIXHNZBJGJ-UHFFFAOYSA-N
XLogP2.34
TPSA111.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.34
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

ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate
CID 86584499
5-(2,2-dicyanoethenylamino)-2-nitrobenzoic acid
CID 168541449
2-[[(6-ethoxynaphthalen-2-yl)amino]methylidene]propanedinitrile
CID 168543678
2-[(2-ethoxy-5-fluoroanilino)methylidene]propanedinitrile
CID 168543731
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
3-nitro-4-[2-nitro-4-(prop-1-enylamino)phenoxy]-N-prop-1-enylaniline
CID 173234929
(3-ethoxy-4-nitrophenyl)hydrazine
CID 63670732
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041
2-[(2-cyano-4,5-diethoxyanilino)methylidene]propanedinitrile
CID 168545462
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
4-(2,2-dicyanoethenylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 168545226
methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
CID 19628978

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile (CID 168543300) is 2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile is CCOc1ccc(NC=C(C#N)C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile?
The InChIKey is RWLRCIXHNZBJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-2-19-12-4-3-10(5-11(12)16(17)18)15-8-9(6-13)7-14/h3-5,8,15H,2H2,1H3.
What are the key properties of 2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile?
2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile has a molecular weight of 258.24 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-nitroanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168543300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).