methyl 2-nitro-3-phenylprop-2-enoate

C10H9NO4 — CID 2841636

IUPACmethyl 2-nitro-3-phenylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-15-10(12)9(11(13)14)7-8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyOXXLRSFTMYPKRD-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.48
Rot. Bonds3

About methyl 2-nitro-3-phenylprop-2-enoate

methyl 2-nitro-3-phenylprop-2-enoate (PubChem CID 2841636) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is methyl 2-nitro-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-nitro-3-phenylprop-2-enoate
PubChem CID2841636
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Namemethyl 2-nitro-3-phenylprop-2-enoate
SMILESCOC(=O)C(=Cc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C10H9NO4/c1-15-10(12)9(11(13)14)7-8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyOXXLRSFTMYPKRD-UHFFFAOYSA-N
XLogP1.48
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.48
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 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71335673
methyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate
CID 10512117
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
(Z)-2-nitro-1-phenylhept-1-en-3-one
CID 88769843
3-(4-methoxyphenyl)-2-nitro-1-phenylprop-2-en-1-one
CID 85439668
methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate
CID 2207895
methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate
CID 23274063
methyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate
CID 5380215
methyl (Z)-2-nitrobut-2-enoate
CID 12572507
methyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate
CID 23274186
2-nitroprop-1-enylbenzene
CID 12807
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-3-phenylprop-2-enoate?
The IUPAC name of methyl 2-nitro-3-phenylprop-2-enoate (CID 2841636) is methyl 2-nitro-3-phenylprop-2-enoate.
What is the SMILES notation for methyl 2-nitro-3-phenylprop-2-enoate?
The canonical SMILES for methyl 2-nitro-3-phenylprop-2-enoate is COC(=O)C(=Cc1ccccc1)[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-3-phenylprop-2-enoate?
The InChIKey is OXXLRSFTMYPKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-15-10(12)9(11(13)14)7-8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of methyl 2-nitro-3-phenylprop-2-enoate?
methyl 2-nitro-3-phenylprop-2-enoate has a molecular weight of 207.19 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-3-phenylprop-2-enoate is sourced from PubChem (CID 2841636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).