[2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide

C18H14N3O4- — CID 134848548

IUPAC[2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide
SMILESCOC(=O)/C=C/c1ccccc1NC(=C=[N-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N3O4/c1-25-18(22)11-10-13-6-2-4-8-15(13)20-16(12-19)14-7-3-5-9-17(14)21(23)24/h2-11,20H,1H3/q-1/b11-10+
InChIKeyLMWYPXAMGWMAHO-ZHACJKMWSA-N
MW336.33 g/mol
LogP3.47
Rot. Bonds6

About [2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide

[2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide (PubChem CID 134848548) has the molecular formula C18H14N3O4- and a molecular weight of 336.33 g/mol. Its IUPAC name is [2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide.

Molecular Properties

Compound Name[2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide
PubChem CID134848548
Molecular FormulaC18H14N3O4-
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Name[2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide
SMILESCOC(=O)/C=C/c1ccccc1NC(=C=[N-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N3O4/c1-25-18(22)11-10-13-6-2-4-8-15(13)20-16(12-19)14-7-3-5-9-17(14)21(23)24/h2-11,20H,1H3/q-1/b11-10+
InChIKeyLMWYPXAMGWMAHO-ZHACJKMWSA-N
XLogP3.47
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
methyl (E)-3-(2-acetamido-3-nitrophenyl)prop-2-enoate
CID 18433472
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
N-(2-acetylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 73449712
methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate
CID 14143898
methyl (E)-3-[2-[(2-aminoacetyl)amino]phenyl]prop-2-enoate
CID 70253716
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 6014839
methyl (E)-3-[5-bromo-2-(2-nitrophenyl)phenyl]prop-2-enoate
CID 156868383
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide?
The IUPAC name of [2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide (CID 134848548) is [2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide.
What is the SMILES notation for [2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide?
The canonical SMILES for [2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide is COC(=O)/C=C/c1ccccc1NC(=C=[N-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide?
The InChIKey is LMWYPXAMGWMAHO-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H14N3O4/c1-25-18(22)11-10-13-6-2-4-8-15(13)20-16(12-19)14-7-3-5-9-17(14)21(23)24/h2-11,20H,1H3/q-1/b11-10+.
What are the key properties of [2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide?
[2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide has a molecular weight of 336.33 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]-2-(2-nitrophenyl)ethenylidene]azanide is sourced from PubChem (CID 134848548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).