(E)-3-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate

C9H6N2O3 — CID 170835725

IUPAC(E)-3-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate
SMILESN=[N+]=C1C=C(/C=C/C(=O)[O-])C=CC1=O
InChIInChI=1S/C9H6N2O3/c10-11-7-5-6(1-3-8(7)12)2-4-9(13)14/h1-5,10H/b4-2+
InChIKeyHIPZKJMIBCPNSL-DUXPYHPUSA-N
MW190.16 g/mol
LogP-0.96
Rot. Bonds2

About (E)-3-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate

(E)-3-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate (PubChem CID 170835725) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is (E)-3-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate
PubChem CID170835725
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name(E)-3-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate
SMILESN=[N+]=C1C=C(/C=C/C(=O)[O-])C=CC1=O
InChIInChI=1S/C9H6N2O3/c10-11-7-5-6(1-3-8(7)12)2-4-9(13)14/h1-5,10H/b4-2+
InChIKeyHIPZKJMIBCPNSL-DUXPYHPUSA-N
XLogP-0.96
TPSA95.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate?
The IUPAC name of (E)-3-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate (CID 170835725) is (E)-3-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate.
What is the SMILES notation for (E)-3-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate?
The canonical SMILES for (E)-3-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate is N=[N+]=C1C=C(/C=C/C(=O)[O-])C=CC1=O.
What is the InChIKey of (E)-3-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate?
The InChIKey is HIPZKJMIBCPNSL-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H6N2O3/c10-11-7-5-6(1-3-8(7)12)2-4-9(13)14/h1-5,10H/b4-2+.
What are the key properties of (E)-3-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate?
(E)-3-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate has a molecular weight of 190.16 g/mol, XLogP of -0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 170835725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).