(E)-3-(4-methylcyclopenta-1,3-dien-1-yl)prop-2-enoyl azide

C9H9N3O — CID 121403802

IUPAC(E)-3-(4-methylcyclopenta-1,3-dien-1-yl)prop-2-enoyl azide
SMILESCC1=CC=C(/C=C/C(=O)N=[N+]=[N-])C1
InChIInChI=1S/C9H9N3O/c1-7-2-3-8(6-7)4-5-9(13)11-12-10/h2-5H,6H2,1H3/b5-4+
InChIKeyXKAQBNKVPCSYII-SNAWJCMRSA-N
MW175.19 g/mol
LogP2.66
Rot. Bonds2

About (E)-3-(4-methylcyclopenta-1,3-dien-1-yl)prop-2-enoyl azide

(E)-3-(4-methylcyclopenta-1,3-dien-1-yl)prop-2-enoyl azide (PubChem CID 121403802) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is (E)-3-(4-methylcyclopenta-1,3-dien-1-yl)prop-2-enoyl azide.

Molecular Properties

Compound Name(E)-3-(4-methylcyclopenta-1,3-dien-1-yl)prop-2-enoyl azide
PubChem CID121403802
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name(E)-3-(4-methylcyclopenta-1,3-dien-1-yl)prop-2-enoyl azide
SMILESCC1=CC=C(/C=C/C(=O)N=[N+]=[N-])C1
InChIInChI=1S/C9H9N3O/c1-7-2-3-8(6-7)4-5-9(13)11-12-10/h2-5H,6H2,1H3/b5-4+
InChIKeyXKAQBNKVPCSYII-SNAWJCMRSA-N
XLogP2.66
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylcyclopenta-1,3-dien-1-yl)prop-2-enoyl azide?
The IUPAC name of (E)-3-(4-methylcyclopenta-1,3-dien-1-yl)prop-2-enoyl azide (CID 121403802) is (E)-3-(4-methylcyclopenta-1,3-dien-1-yl)prop-2-enoyl azide.
What is the SMILES notation for (E)-3-(4-methylcyclopenta-1,3-dien-1-yl)prop-2-enoyl azide?
The canonical SMILES for (E)-3-(4-methylcyclopenta-1,3-dien-1-yl)prop-2-enoyl azide is CC1=CC=C(/C=C/C(=O)N=[N+]=[N-])C1.
What is the InChIKey of (E)-3-(4-methylcyclopenta-1,3-dien-1-yl)prop-2-enoyl azide?
The InChIKey is XKAQBNKVPCSYII-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H9N3O/c1-7-2-3-8(6-7)4-5-9(13)11-12-10/h2-5H,6H2,1H3/b5-4+.
What are the key properties of (E)-3-(4-methylcyclopenta-1,3-dien-1-yl)prop-2-enoyl azide?
(E)-3-(4-methylcyclopenta-1,3-dien-1-yl)prop-2-enoyl azide has a molecular weight of 175.19 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylcyclopenta-1,3-dien-1-yl)prop-2-enoyl azide is sourced from PubChem (CID 121403802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).