(2E)-4-[ethyl(2-methylpropyl)amino]-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienenitrile

C14H21N3O2 — CID 171094757

IUPAC(2E)-4-[ethyl(2-methylpropyl)amino]-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienenitrile
SMILESC=C(/C=C(C#N)\C(=C/C)[N+](=O)[O-])N(CC)CC(C)C
InChIInChI=1S/C14H21N3O2/c1-6-14(17(18)19)13(9-15)8-12(5)16(7-2)10-11(3)4/h6,8,11H,5,7,10H2,1-4H3/b13-8-,14-6+
InChIKeyVSHKRHAKKZDIQU-QDDJFMGRSA-N
MW263.34 g/mol
LogP3.11
Rot. Bonds7

About (2E)-4-[ethyl(2-methylpropyl)amino]-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienenitrile

(2E)-4-[ethyl(2-methylpropyl)amino]-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienenitrile (PubChem CID 171094757) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2E)-4-[ethyl(2-methylpropyl)amino]-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-4-[ethyl(2-methylpropyl)amino]-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienenitrile
PubChem CID171094757
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(2E)-4-[ethyl(2-methylpropyl)amino]-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienenitrile
SMILESC=C(/C=C(C#N)\C(=C/C)[N+](=O)[O-])N(CC)CC(C)C
InChIInChI=1S/C14H21N3O2/c1-6-14(17(18)19)13(9-15)8-12(5)16(7-2)10-11(3)4/h6,8,11H,5,7,10H2,1-4H3/b13-8-,14-6+
InChIKeyVSHKRHAKKZDIQU-QDDJFMGRSA-N
XLogP3.11
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.11
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-[ethyl(2-methylpropyl)amino]-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienenitrile?
The IUPAC name of (2E)-4-[ethyl(2-methylpropyl)amino]-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienenitrile (CID 171094757) is (2E)-4-[ethyl(2-methylpropyl)amino]-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienenitrile.
What is the SMILES notation for (2E)-4-[ethyl(2-methylpropyl)amino]-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienenitrile?
The canonical SMILES for (2E)-4-[ethyl(2-methylpropyl)amino]-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienenitrile is C=C(/C=C(C#N)\C(=C/C)[N+](=O)[O-])N(CC)CC(C)C.
What is the InChIKey of (2E)-4-[ethyl(2-methylpropyl)amino]-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienenitrile?
The InChIKey is VSHKRHAKKZDIQU-QDDJFMGRSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-6-14(17(18)19)13(9-15)8-12(5)16(7-2)10-11(3)4/h6,8,11H,5,7,10H2,1-4H3/b13-8-,14-6+.
What are the key properties of (2E)-4-[ethyl(2-methylpropyl)amino]-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienenitrile?
(2E)-4-[ethyl(2-methylpropyl)amino]-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienenitrile has a molecular weight of 263.34 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[ethyl(2-methylpropyl)amino]-2-[(E)-1-nitroprop-1-enyl]penta-2,4-dienenitrile is sourced from PubChem (CID 171094757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).