(E)-4-methyl-2-propanoylpent-2-enenitrile

C9H13NO — CID 134386324

IUPAC(E)-4-methyl-2-propanoylpent-2-enenitrile
SMILESCCC(=O)/C(C#N)=C/C(C)C
InChIInChI=1S/C9H13NO/c1-4-9(11)8(6-10)5-7(2)3/h5,7H,4H2,1-3H3/b8-5+
InChIKeyVCEPWTXPWFZOES-VMPITWQZSA-N
MW151.21 g/mol
LogP2.07
Rot. Bonds3

About (E)-4-methyl-2-propanoylpent-2-enenitrile

(E)-4-methyl-2-propanoylpent-2-enenitrile (PubChem CID 134386324) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (E)-4-methyl-2-propanoylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-4-methyl-2-propanoylpent-2-enenitrile
PubChem CID134386324
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(E)-4-methyl-2-propanoylpent-2-enenitrile
SMILESCCC(=O)/C(C#N)=C/C(C)C
InChIInChI=1S/C9H13NO/c1-4-9(11)8(6-10)5-7(2)3/h5,7H,4H2,1-3H3/b8-5+
InChIKeyVCEPWTXPWFZOES-VMPITWQZSA-N
XLogP2.07
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(ethoxymethylidene)-3-oxopentanenitrile
CID 120999899
(Z)-N-butan-2-yl-2-cyano-3-(methylamino)prop-2-enamide
CID 108834487
(E)-4-chloro-2-cyanohex-2-enoic acid
CID 87486472
methyl 3-cyano-5-methylhex-3-enoate
CID 86590216
(Z)-N-butan-2-yl-3-(tert-butylamino)-2-cyanoprop-2-enamide
CID 108834349
2-cyanopent-2-enoic acid
CID 53421663
2-amino-4-methylpent-2-enenitrile
CID 565432
potassium (E)-4-methyl-2-(2-oxoethyl)pent-2-enenitrile
CID 21353127
(E)-2-acetylpent-2-enenitrile;ethane
CID 145095294
(E)-2-ethyl-4-methylpent-2-enal
CID 5463085
(Z)-2,4-dimethylhex-3-ene
CID 5463169
propan-2-yl (E)-2-cyano-5-methylhex-2-enoate
CID 6052553

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-2-propanoylpent-2-enenitrile?
The IUPAC name of (E)-4-methyl-2-propanoylpent-2-enenitrile (CID 134386324) is (E)-4-methyl-2-propanoylpent-2-enenitrile.
What is the SMILES notation for (E)-4-methyl-2-propanoylpent-2-enenitrile?
The canonical SMILES for (E)-4-methyl-2-propanoylpent-2-enenitrile is CCC(=O)/C(C#N)=C/C(C)C.
What is the InChIKey of (E)-4-methyl-2-propanoylpent-2-enenitrile?
The InChIKey is VCEPWTXPWFZOES-VMPITWQZSA-N. The full InChI is InChI=1S/C9H13NO/c1-4-9(11)8(6-10)5-7(2)3/h5,7H,4H2,1-3H3/b8-5+.
What are the key properties of (E)-4-methyl-2-propanoylpent-2-enenitrile?
(E)-4-methyl-2-propanoylpent-2-enenitrile has a molecular weight of 151.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-2-propanoylpent-2-enenitrile is sourced from PubChem (CID 134386324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).