dimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate

C19H16N2O6 — CID 90486703

IUPACdimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=C/C=C/c2ccccc2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C19H16N2O6/c1-26-18(22)14-10-15(19(23)27-2)12-16(11-14)20-9-5-7-13-6-3-4-8-17(13)21(24)25/h3-12H,1-2H3/b7-5+,20-9+
InChIKeyRXQLPGPZFBPPSC-WTYNHFEKSA-N
MW368.35 g/mol
LogP3.58
Rot. Bonds6

About dimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate (PubChem CID 90486703) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is dimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate
PubChem CID90486703
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Namedimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=C/C=C/c2ccccc2[N+](=O)[O-])cc(C(=O)OC)c1
InChIInChI=1S/C19H16N2O6/c1-26-18(22)14-10-15(19(23)27-2)12-16(11-14)20-9-5-7-13-6-3-4-8-17(13)21(24)25/h3-12H,1-2H3/b7-5+,20-9+
InChIKeyRXQLPGPZFBPPSC-WTYNHFEKSA-N
XLogP3.58
TPSA108.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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)-N-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-en-1-imine
CID 139070229
3-(2-nitrophenyl)-N-[3-(2-nitrophenyl)prop-2-enylideneamino]prop-2-en-1-imine
CID 4665830
dimethyl 5-[(2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595463
methyl 2-[(2-nitrophenyl)methylideneamino]benzoate
CID 11055192
dimethyl 5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595460
methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate
CID 143223645
N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]pentanamide
CID 92534356
N,N-dimethoxy-3-(2-nitrophenyl)prop-2-enamide
CID 90423542
methyl (2E)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 2259865
methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate
CID 11514500
methyl (Z)-2-hydroxy-3-(2-nitrophenyl)prop-2-enoate
CID 164745403
(E,E)-3-(2-nitrophenyl)-N-(1H-pyrazol-5-yl)prop-2-en-1-imine
CID 177383525

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate (CID 90486703) is dimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(/N=C/C=C/c2ccccc2[N+](=O)[O-])cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate?
The InChIKey is RXQLPGPZFBPPSC-WTYNHFEKSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-26-18(22)14-10-15(19(23)27-2)12-16(11-14)20-9-5-7-13-6-3-4-8-17(13)21(24)25/h3-12H,1-2H3/b7-5+,20-9+.
What are the key properties of dimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate has a molecular weight of 368.35 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 90486703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).