methyl 2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate

C20H18N2O3 — CID 72591334

IUPACmethyl 2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate
SMILES[C-]#[N+]C(=Cc1ccc2c(c1)c1ccccc1n2CCOC)C(=O)OC
InChIInChI=1S/C20H18N2O3/c1-21-17(20(23)25-3)13-14-8-9-19-16(12-14)15-6-4-5-7-18(15)22(19)10-11-24-2/h4-9,12-13H,10-11H2,2-3H3
InChIKeyZIXJACBCSICSBJ-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.87
Rot. Bonds5

About methyl 2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate

methyl 2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate (PubChem CID 72591334) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate
PubChem CID72591334
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namemethyl 2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate
SMILES[C-]#[N+]C(=Cc1ccc2c(c1)c1ccccc1n2CCOC)C(=O)OC
InChIInChI=1S/C20H18N2O3/c1-21-17(20(23)25-3)13-14-8-9-19-16(12-14)15-6-4-5-7-18(15)22(19)10-11-24-2/h4-9,12-13H,10-11H2,2-3H3
InChIKeyZIXJACBCSICSBJ-UHFFFAOYSA-N
XLogP3.87
TPSA44.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate?
The IUPAC name of methyl 2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate (CID 72591334) is methyl 2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate?
The canonical SMILES for methyl 2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate is [C-]#[N+]C(=Cc1ccc2c(c1)c1ccccc1n2CCOC)C(=O)OC.
What is the InChIKey of methyl 2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate?
The InChIKey is ZIXJACBCSICSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-21-17(20(23)25-3)13-14-8-9-19-16(12-14)15-6-4-5-7-18(15)22(19)10-11-24-2/h4-9,12-13H,10-11H2,2-3H3.
What are the key properties of methyl 2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate?
methyl 2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate has a molecular weight of 334.38 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyano-3-[9-(2-methoxyethyl)carbazol-3-yl]prop-2-enoate is sourced from PubChem (CID 72591334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).