methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate

C12H13NO4 — CID 59654824

IUPACmethyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
SMILESCC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C12H13NO4/c1-3-10(12(14)17-2)7-9-5-4-6-11(8-9)13(15)16/h4-8H,3H2,1-2H3/b10-7+
InChIKeyGHNXXEIAVVFDDP-JXMROGBWSA-N
MW235.24 g/mol
LogP2.56
Rot. Bonds4

About methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate

methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate (PubChem CID 59654824) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
PubChem CID59654824
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate
SMILESCC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C12H13NO4/c1-3-10(12(14)17-2)7-9-5-4-6-11(8-9)13(15)16/h4-8H,3H2,1-2H3/b10-7+
InChIKeyGHNXXEIAVVFDDP-JXMROGBWSA-N
XLogP2.56
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

methyl (E)-2-(hydroxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 11851255
methyl (Z)-2-(acetyloxymethyl)-3-(3-nitrophenyl)prop-2-enoate
CID 134918559
methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate
CID 24767611
methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 54086739
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
N-(2-methoxyethyl)-2-methyl-3-(3-nitrophenyl)prop-2-en-1-amine
CID 79337978
(Z)-1-(diethylamino)-2-(3-nitrophenyl)ethenol
CID 139242791
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
methyl 2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 887235
methyl (E)-2-(furan-2-carbonylamino)-3-(3-nitrophenyl)prop-2-enoate
CID 5415762

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate?
The IUPAC name of methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate (CID 59654824) is methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate.
What is the SMILES notation for methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate?
The canonical SMILES for methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate is CC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate?
The InChIKey is GHNXXEIAVVFDDP-JXMROGBWSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-10(12(14)17-2)7-9-5-4-6-11(8-9)13(15)16/h4-8H,3H2,1-2H3/b10-7+.
What are the key properties of methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate?
methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate has a molecular weight of 235.24 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(3-nitrophenyl)methylidene]butanoate is sourced from PubChem (CID 59654824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).