2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate

C17H13N2O7- — CID 7966790

IUPAC2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate
SMILESCOc1cc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C17H14N2O7/c1-10-3-5-12(9-13(10)18(22)23)15(20)6-4-11-7-14(19(24)25)17(21)16(8-11)26-2/h3-9,21H,1-2H3/p-1/b6-4+
InChIKeyPEHKIJVZWUDDAH-GQCTYLIASA-M
MW357.30 g/mol
LogP2.79
Rot. Bonds6

About 2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate

2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate (PubChem CID 7966790) has the molecular formula C17H13N2O7- and a molecular weight of 357.30 g/mol. Its IUPAC name is 2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate.

Molecular Properties

Compound Name2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate
PubChem CID7966790
Molecular FormulaC17H13N2O7-
Molecular Weight357.30 g/mol
Exact Mass357.07
IUPAC Name2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate
SMILESCOc1cc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C17H14N2O7/c1-10-3-5-12(9-13(10)18(22)23)15(20)6-4-11-7-14(19(24)25)17(21)16(8-11)26-2/h3-9,21H,1-2H3/p-1/b6-4+
InChIKeyPEHKIJVZWUDDAH-GQCTYLIASA-M
XLogP2.79
TPSA135.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 52.79
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'}

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Related Compounds

(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
(E)-3-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-1-(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860443
2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate
CID 9448442
2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate
CID 8828543
(E)-3-(4-methyl-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 51170420
4-[(E)-3-(2,5-dimethylfuran-3-yl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9034070
(E)-1-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 7515317
(E)-1-(4-methyl-3-nitrophenyl)-3-(3-methylphenyl)prop-2-en-1-one
CID 6038542
N-ethyl-2-[2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 7966795
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4650509
4-[(E)-3-[2-(difluoromethoxy)-5-methylphenyl]-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9447429
4-[(E)-3-(2,6-dichloro-3-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 9042285

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate?
The IUPAC name of 2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate (CID 7966790) is 2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate.
What is the SMILES notation for 2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate?
The canonical SMILES for 2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate is COc1cc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate?
The InChIKey is PEHKIJVZWUDDAH-GQCTYLIASA-M. The full InChI is InChI=1S/C17H14N2O7/c1-10-3-5-12(9-13(10)18(22)23)15(20)6-4-11-7-14(19(24)25)17(21)16(8-11)26-2/h3-9,21H,1-2H3/p-1/b6-4+.
What are the key properties of 2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate?
2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate has a molecular weight of 357.30 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate is sourced from PubChem (CID 7966790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).