2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate

C9H12N2O3 — CID 154947649

IUPAC2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate
SMILESCC/C(C)=C(/C#N)C(=O)OCCN=O
InChIInChI=1S/C9H12N2O3/c1-3-7(2)8(6-10)9(12)14-5-4-11-13/h3-5H2,1-2H3/b8-7-
InChIKeyHETSBHCXPCXZFG-FPLPWBNLSA-N
MW196.21 g/mol
LogP1.55
Rot. Bonds5

About 2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate

2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate (PubChem CID 154947649) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate.

Molecular Properties

Compound Name2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate
PubChem CID154947649
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate
SMILESCC/C(C)=C(/C#N)C(=O)OCCN=O
InChIInChI=1S/C9H12N2O3/c1-3-7(2)8(6-10)9(12)14-5-4-11-13/h3-5H2,1-2H3/b8-7-
InChIKeyHETSBHCXPCXZFG-FPLPWBNLSA-N
XLogP1.55
TPSA79.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
2-methoxyethyl 2-cyano-3-methylbut-2-enoate
CID 54054745
octyl (Z)-2-cyano-3-hydroxybut-2-enoate
CID 88862683
ethyl (E)-2-cyano-4-cyclopentyl-3-methylbut-2-enoate
CID 95004581
(Z)-3-ethoxy-2-propanoylpent-2-enenitrile
CID 14983647
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
ethyl (E)-3-azido-2-cyanobut-2-enoate
CID 134876044
ethyl 2-cyano-5,5,5-trideuterio-3-(2,2,2-trideuterioethyl)pent-2-enoate
CID 169440147
ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate
CID 21305
CID 159853173
CID 159853173
2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate
CID 163650725

Frequently Asked Questions

What is the IUPAC name of 2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate?
The IUPAC name of 2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate (CID 154947649) is 2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate.
What is the SMILES notation for 2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate?
The canonical SMILES for 2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate is CC/C(C)=C(/C#N)C(=O)OCCN=O.
What is the InChIKey of 2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate?
The InChIKey is HETSBHCXPCXZFG-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-7(2)8(6-10)9(12)14-5-4-11-13/h3-5H2,1-2H3/b8-7-.
What are the key properties of 2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate?
2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate has a molecular weight of 196.21 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrosoethyl (Z)-2-cyano-3-methylpent-2-enoate is sourced from PubChem (CID 154947649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).