4-[(3Z,5E)-6-amino-5-nitrohexa-1,3,5-trien-2-yl]oxy-2-cyclopropylbenzonitrile

C16H15N3O3 — CID 88535268

IUPAC4-[(3Z,5E)-6-amino-5-nitrohexa-1,3,5-trien-2-yl]oxy-2-cyclopropylbenzonitrile
SMILESC=C(/C=C\C(=C/N)[N+](=O)[O-])Oc1ccc(C#N)c(C2CC2)c1
InChIInChI=1S/C16H15N3O3/c1-11(2-6-14(10-18)19(20)21)22-15-7-5-13(9-17)16(8-15)12-3-4-12/h2,5-8,10,12H,1,3-4,18H2/b6-2-,14-10+
InChIKeySZKSIPWRFADHRO-VRKWNGLMSA-N
MW297.31 g/mol
LogP2.96
Rot. Bonds6

About 4-[(3Z,5E)-6-amino-5-nitrohexa-1,3,5-trien-2-yl]oxy-2-cyclopropylbenzonitrile

4-[(3Z,5E)-6-amino-5-nitrohexa-1,3,5-trien-2-yl]oxy-2-cyclopropylbenzonitrile (PubChem CID 88535268) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[(3Z,5E)-6-amino-5-nitrohexa-1,3,5-trien-2-yl]oxy-2-cyclopropylbenzonitrile.

Molecular Properties

Compound Name4-[(3Z,5E)-6-amino-5-nitrohexa-1,3,5-trien-2-yl]oxy-2-cyclopropylbenzonitrile
PubChem CID88535268
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name4-[(3Z,5E)-6-amino-5-nitrohexa-1,3,5-trien-2-yl]oxy-2-cyclopropylbenzonitrile
SMILESC=C(/C=C\C(=C/N)[N+](=O)[O-])Oc1ccc(C#N)c(C2CC2)c1
InChIInChI=1S/C16H15N3O3/c1-11(2-6-14(10-18)19(20)21)22-15-7-5-13(9-17)16(8-15)12-3-4-12/h2,5-8,10,12H,1,3-4,18H2/b6-2-,14-10+
InChIKeySZKSIPWRFADHRO-VRKWNGLMSA-N
XLogP2.96
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 4-[(3Z,5E)-6-amino-5-nitrohexa-1,3,5-trien-2-yl]oxy-2-cyclopropylbenzonitrile?
The IUPAC name of 4-[(3Z,5E)-6-amino-5-nitrohexa-1,3,5-trien-2-yl]oxy-2-cyclopropylbenzonitrile (CID 88535268) is 4-[(3Z,5E)-6-amino-5-nitrohexa-1,3,5-trien-2-yl]oxy-2-cyclopropylbenzonitrile.
What is the SMILES notation for 4-[(3Z,5E)-6-amino-5-nitrohexa-1,3,5-trien-2-yl]oxy-2-cyclopropylbenzonitrile?
The canonical SMILES for 4-[(3Z,5E)-6-amino-5-nitrohexa-1,3,5-trien-2-yl]oxy-2-cyclopropylbenzonitrile is C=C(/C=C\C(=C/N)[N+](=O)[O-])Oc1ccc(C#N)c(C2CC2)c1.
What is the InChIKey of 4-[(3Z,5E)-6-amino-5-nitrohexa-1,3,5-trien-2-yl]oxy-2-cyclopropylbenzonitrile?
The InChIKey is SZKSIPWRFADHRO-VRKWNGLMSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-11(2-6-14(10-18)19(20)21)22-15-7-5-13(9-17)16(8-15)12-3-4-12/h2,5-8,10,12H,1,3-4,18H2/b6-2-,14-10+.
What are the key properties of 4-[(3Z,5E)-6-amino-5-nitrohexa-1,3,5-trien-2-yl]oxy-2-cyclopropylbenzonitrile?
4-[(3Z,5E)-6-amino-5-nitrohexa-1,3,5-trien-2-yl]oxy-2-cyclopropylbenzonitrile has a molecular weight of 297.31 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z,5E)-6-amino-5-nitrohexa-1,3,5-trien-2-yl]oxy-2-cyclopropylbenzonitrile is sourced from PubChem (CID 88535268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).