(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile

C11H11N3O2 — CID 87544394

IUPAC(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCN(C)/C=C(/C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O2/c1-13(2)8-10(7-12)9-3-5-11(6-4-9)14(15)16/h3-6,8H,1-2H3/b10-8-
InChIKeyIGBVLYYSSUTYNN-NTMALXAHSA-N
MW217.23 g/mol
LogP2.02
Rot. Bonds3

About (E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 87544394) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID87544394
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCN(C)/C=C(/C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11N3O2/c1-13(2)8-10(7-12)9-3-5-11(6-4-9)14(15)16/h3-6,8H,1-2H3/b10-8-
InChIKeyIGBVLYYSSUTYNN-NTMALXAHSA-N
XLogP2.02
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-4-(dimethylamino)-3-(4-nitrophenyl)but-3-en-2-one
CID 122509352
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
(Z)-3-(4-ethylphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1292563
(E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214634
2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2959641
(Z)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214633
methyl 3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enoate
CID 68807753
[(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate
CID 164685832
(E)-3-(furan-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695689
(Z,4R)-5-(4-tert-butylphenyl)-4-methyl-2-(4-nitrophenyl)pent-2-enenitrile
CID 7219210
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977770

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile (CID 87544394) is (E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile is CN(C)/C=C(/C#N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is IGBVLYYSSUTYNN-NTMALXAHSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-13(2)8-10(7-12)9-3-5-11(6-4-9)14(15)16/h3-6,8H,1-2H3/b10-8-.
What are the key properties of (E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 217.23 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 87544394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).