2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate

C14H14N2O4 — CID 139577985

IUPAC2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(C)COC(=O)/C(C#N)=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4/c1-10(2)9-20-14(17)12(8-15)7-11-5-3-4-6-13(11)16(18)19/h3-7,10H,9H2,1-2H3/b12-7+
InChIKeyKCDBWWBSMUFQLS-KPKJPENVSA-N
MW274.28 g/mol
LogP2.70
Rot. Bonds5

About 2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate

2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 139577985) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate
PubChem CID139577985
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate
SMILESCC(C)COC(=O)/C(C#N)=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4/c1-10(2)9-20-14(17)12(8-15)7-11-5-3-4-6-13(11)16(18)19/h3-7,10H,9H2,1-2H3/b12-7+
InChIKeyKCDBWWBSMUFQLS-KPKJPENVSA-N
XLogP2.70
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139578103
2-methylpropyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
CID 139577795
2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 78649930
[(Z)-2-nitro-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 6443322
ethyl (Z)-2-fluoro-3-(2-nitrophenyl)prop-2-enoate
CID 121222967
[(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7024641
2-methylpropyl (Z)-2-(4-nitrophenyl)sulfonyl-3-phenylprop-2-enoate
CID 101116015
propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139577993
(2-nitrophenyl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819119
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
CID 54552089
2-cyano-N-(furan-2-ylmethyl)-3-(2-nitrophenyl)prop-2-enamide
CID 4963256

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of 2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate (CID 139577985) is 2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for 2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for 2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate is CC(C)COC(=O)/C(C#N)=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is KCDBWWBSMUFQLS-KPKJPENVSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-10(2)9-20-14(17)12(8-15)7-11-5-3-4-6-13(11)16(18)19/h3-7,10H,9H2,1-2H3/b12-7+.
What are the key properties of 2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate?
2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 274.28 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 139577985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).