methyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate

C10H8N2O4 — CID 88910633

IUPACmethyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N=O)c(N=O)c1
InChIInChI=1S/C10H8N2O4/c1-16-10(13)5-3-7-2-4-8(11-14)9(6-7)12-15/h2-6H,1H3/b5-3+
InChIKeyAZVQQWAAXNGMPM-HWKANZROSA-N
MW220.18 g/mol
LogP2.67
Rot. Bonds4

About methyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate

methyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate (PubChem CID 88910633) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is methyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate
PubChem CID88910633
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Namemethyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N=O)c(N=O)c1
InChIInChI=1S/C10H8N2O4/c1-16-10(13)5-3-7-2-4-8(11-14)9(6-7)12-15/h2-6H,1H3/b5-3+
InChIKeyAZVQQWAAXNGMPM-HWKANZROSA-N
XLogP2.67
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[4-(hydroxyiminomethyl)phenyl]prop-2-enoate
CID 173183558
methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate
CID 87885126
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-(4-methanehydrazonoylphenyl)prop-2-enoate
CID 71365484
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate
CID 12641155
methyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate
CID 169479062
methyl (E)-3-[7-[(E)-3-methoxy-3-oxoprop-1-enyl]-9H-fluoren-2-yl]prop-2-enoate
CID 19261502
methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616
methyl 3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate
CID 123594241
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate (CID 88910633) is methyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(N=O)c(N=O)c1.
What is the InChIKey of methyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate?
The InChIKey is AZVQQWAAXNGMPM-HWKANZROSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-16-10(13)5-3-7-2-4-8(11-14)9(6-7)12-15/h2-6H,1H3/b5-3+.
What are the key properties of methyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate?
methyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate has a molecular weight of 220.18 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3,4-dinitrosophenyl)prop-2-enoate is sourced from PubChem (CID 88910633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).