(2E)-2-(4-methoxy-2,3-dihydrophenalen-1-ylidene)acetonitrile

C16H13NO — CID 10633518

IUPAC(2E)-2-(4-methoxy-2,3-dihydrophenalen-1-ylidene)acetonitrile
SMILESCOc1ccc2cccc3c2c1CC/C3=C\C#N
InChIInChI=1S/C16H13NO/c1-18-15-8-6-12-3-2-4-13-11(9-10-17)5-7-14(15)16(12)13/h2-4,6,8-9H,5,7H2,1H3/b11-9+
InChIKeyNGEJALCGJKTPJX-PKNBQFBNSA-N
MW235.29 g/mol
LogP3.70
Rot. Bonds1

About (2E)-2-(4-methoxy-2,3-dihydrophenalen-1-ylidene)acetonitrile

(2E)-2-(4-methoxy-2,3-dihydrophenalen-1-ylidene)acetonitrile (PubChem CID 10633518) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is (2E)-2-(4-methoxy-2,3-dihydrophenalen-1-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(4-methoxy-2,3-dihydrophenalen-1-ylidene)acetonitrile
PubChem CID10633518
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name(2E)-2-(4-methoxy-2,3-dihydrophenalen-1-ylidene)acetonitrile
SMILESCOc1ccc2cccc3c2c1CC/C3=C\C#N
InChIInChI=1S/C16H13NO/c1-18-15-8-6-12-3-2-4-13-11(9-10-17)5-7-14(15)16(12)13/h2-4,6,8-9H,5,7H2,1H3/b11-9+
InChIKeyNGEJALCGJKTPJX-PKNBQFBNSA-N
XLogP3.70
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(4,5,6-trimethoxy-2,3-dihydroinden-1-ylidene)acetonitrile
CID 125464319
2-(4-methoxy-2,3-dihydro-1H-phenalen-1-yl)acetonitrile
CID 10728581
2-[(1S)-9-methoxy-2,3-dihydro-1H-phenalen-1-yl]acetonitrile
CID 124506949
3-methoxy-1,2-dihydrobenzo[j]aceanthrylene
CID 23615499
2,8-dimethoxytricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8,11-hexaene
CID 135038714
5-methoxy-3,4-dihydronaphthalene-2-carbonitrile
CID 10845215
2-(8-methoxynaphthalen-1-yl)pyridin-1-ium
CID 57090583
6,7-dimethoxynaphthalene-1-carbonitrile
CID 67115291
(6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile
CID 155521040
1-methoxy-8-(8-methylnaphthalen-1-yl)naphthalene
CID 123360792
N-[3-(4-methoxy-2,3-dihydro-1H-phenalen-1-yl)propyl]pentanamide
CID 18466087
2-(7-methoxy-2,3-dihydro-1H-inden-4-yl)acetonitrile
CID 84770381

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-methoxy-2,3-dihydrophenalen-1-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(4-methoxy-2,3-dihydrophenalen-1-ylidene)acetonitrile (CID 10633518) is (2E)-2-(4-methoxy-2,3-dihydrophenalen-1-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(4-methoxy-2,3-dihydrophenalen-1-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(4-methoxy-2,3-dihydrophenalen-1-ylidene)acetonitrile is COc1ccc2cccc3c2c1CC/C3=C\C#N.
What is the InChIKey of (2E)-2-(4-methoxy-2,3-dihydrophenalen-1-ylidene)acetonitrile?
The InChIKey is NGEJALCGJKTPJX-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H13NO/c1-18-15-8-6-12-3-2-4-13-11(9-10-17)5-7-14(15)16(12)13/h2-4,6,8-9H,5,7H2,1H3/b11-9+.
What are the key properties of (2E)-2-(4-methoxy-2,3-dihydrophenalen-1-ylidene)acetonitrile?
(2E)-2-(4-methoxy-2,3-dihydrophenalen-1-ylidene)acetonitrile has a molecular weight of 235.29 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-methoxy-2,3-dihydrophenalen-1-ylidene)acetonitrile is sourced from PubChem (CID 10633518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).