(E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C21H18N4O7 — CID 126375443

IUPAC(E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(\C#N)C(=O)N2CCCC2)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N4O7/c1-31-19-6-4-5-14(11-15(13-22)21(26)23-9-2-3-10-23)20(19)32-18-8-7-16(24(27)28)12-17(18)25(29)30/h4-8,11-12H,2-3,9-10H2,1H3/b15-11+
InChIKeyBHUJLPBUJKAUDM-RVDMUPIBSA-N
MW438.40 g/mol
LogP3.83
Rot. Bonds7

About (E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 126375443) has the molecular formula C21H18N4O7 and a molecular weight of 438.40 g/mol. Its IUPAC name is (E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID126375443
Molecular FormulaC21H18N4O7
Molecular Weight438.40 g/mol
Exact Mass438.12
IUPAC Name(E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C(\C#N)C(=O)N2CCCC2)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H18N4O7/c1-31-19-6-4-5-14(11-15(13-22)21(26)23-9-2-3-10-23)20(19)32-18-8-7-16(24(27)28)12-17(18)25(29)30/h4-8,11-12H,2-3,9-10H2,1H3/b15-11+
InChIKeyBHUJLPBUJKAUDM-RVDMUPIBSA-N
XLogP3.83
TPSA148.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 19175799
(Z)-3-(2-methoxy-5-nitroanilino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862432
(E)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126372117
2-cyano-3-(2,3-dimethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 5233621
(5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353541
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126092221
(E)-3-[3-bromo-4-(2,4-dinitrophenoxy)-5-methoxyphenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126090444
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]prop-2-enamide
CID 126088756
(Z)-2-cyano-N-cyclopentyl-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]prop-2-enamide
CID 126196676
(5Z)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 126358688

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 126375443) is (E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is COc1cccc(/C=C(\C#N)C(=O)N2CCCC2)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is BHUJLPBUJKAUDM-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H18N4O7/c1-31-19-6-4-5-14(11-15(13-22)21(26)23-9-2-3-10-23)20(19)32-18-8-7-16(24(27)28)12-17(18)25(29)30/h4-8,11-12H,2-3,9-10H2,1H3/b15-11+.
What are the key properties of (E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 438.40 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126375443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).