methyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate

C21H15NO5 — CID 10498791

IUPACmethyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c2cccccc1-2
InChIInChI=1S/C21H15NO5/c1-27-21(24)19-13-15(17-5-3-2-4-6-18(17)19)9-12-20(23)14-7-10-16(11-8-14)22(25)26/h2-13H,1H3/b12-9+
InChIKeyQVRRZRRNCQSWFP-FMIVXFBMSA-N
MW361.35 g/mol
LogP4.38
Rot. Bonds5

About methyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate

methyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate (PubChem CID 10498791) has the molecular formula C21H15NO5 and a molecular weight of 361.35 g/mol. Its IUPAC name is methyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate
PubChem CID10498791
Molecular FormulaC21H15NO5
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Namemethyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c2cccccc1-2
InChIInChI=1S/C21H15NO5/c1-27-21(24)19-13-15(17-5-3-2-4-6-18(17)19)9-12-20(23)14-7-10-16(11-8-14)22(25)26/h2-13H,1H3/b12-9+
InChIKeyQVRRZRRNCQSWFP-FMIVXFBMSA-N
XLogP4.38
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
(E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 169226730
(E)-3-(2-chloro-5-nitrophenyl)-1-phenylprop-2-en-1-one
CID 5349234
3-[2-(methoxymethoxy)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 141130762
[2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124900
[2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 3491631
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 6300586
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 3-(4-nitrophenyl)-4-phenylbenzoate
CID 71664817
4-methoxy-3-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzenesulfonyl chloride
CID 2759602
(E)-3-(4-bromo-3-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 25214121

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate?
The IUPAC name of methyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate (CID 10498791) is methyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate.
What is the SMILES notation for methyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate?
The canonical SMILES for methyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate is COC(=O)c1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)c2cccccc1-2.
What is the InChIKey of methyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate?
The InChIKey is QVRRZRRNCQSWFP-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H15NO5/c1-27-21(24)19-13-15(17-5-3-2-4-6-18(17)19)9-12-20(23)14-7-10-16(11-8-14)22(25)26/h2-13H,1H3/b12-9+.
What are the key properties of methyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate?
methyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate has a molecular weight of 361.35 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]azulene-1-carboxylate is sourced from PubChem (CID 10498791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).