(4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate

C16H12N2O7 — CID 76859394

IUPAC(4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(OC(=O)C=Cc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C16H12N2O7/c1-24-12-7-8-15(14(10-12)18(22)23)25-16(19)9-6-11-4-2-3-5-13(11)17(20)21/h2-10H,1H3
InChIKeyKAINJLCSSJBWGF-UHFFFAOYSA-N
MW344.28 g/mol
LogP3.13
Rot. Bonds6

About (4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate

(4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate (PubChem CID 76859394) has the molecular formula C16H12N2O7 and a molecular weight of 344.28 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate
PubChem CID76859394
Molecular FormulaC16H12N2O7
Molecular Weight344.28 g/mol
Exact Mass344.06
IUPAC Name(4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(OC(=O)C=Cc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C16H12N2O7/c1-24-12-7-8-15(14(10-12)18(22)23)25-16(19)9-6-11-4-2-3-5-13(11)17(20)21/h2-10H,1H3
InChIKeyKAINJLCSSJBWGF-UHFFFAOYSA-N
XLogP3.13
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-2-nitrophenyl) (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55388495
(4-methoxy-2-nitrophenyl) (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55340550
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
(4-methoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16961147
(E)-3-(2,5-dimethoxyphenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561012
(E)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 33078421
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
(2-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 905313
1-[2-(2-bromophenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 53434856
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
5-methoxy-N-methyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide
CID 72684550
1-[2-(4-methoxyphenyl)ethenyl]-2-nitrobenzene
CID 73187719

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate (CID 76859394) is (4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate is COc1ccc(OC(=O)C=Cc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is KAINJLCSSJBWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O7/c1-24-12-7-8-15(14(10-12)18(22)23)25-16(19)9-6-11-4-2-3-5-13(11)17(20)21/h2-10H,1H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate?
(4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 344.28 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 76859394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).