(E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile

C19H12N2O4 — CID 21381704

IUPAC(E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
SMILESC#CCOc1ccccc1/C=C(\C#N)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12N2O4/c1-2-10-25-18-9-4-3-6-14(18)11-16(13-20)19(22)15-7-5-8-17(12-15)21(23)24/h1,3-9,11-12H,10H2/b16-11+
InChIKeyCJAPNXJZVCSMQB-LFIBNONCSA-N
MW332.32 g/mol
LogP3.40
Rot. Bonds6

About (E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile

(E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile (PubChem CID 21381704) has the molecular formula C19H12N2O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is (E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
PubChem CID21381704
Molecular FormulaC19H12N2O4
Molecular Weight332.32 g/mol
Exact Mass332.08
IUPAC Name(E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
SMILESC#CCOc1ccccc1/C=C(\C#N)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12N2O4/c1-2-10-25-18-9-4-3-6-14(18)11-16(13-20)19(22)15-7-5-8-17(12-15)21(23)24/h1,3-9,11-12H,10H2/b16-11+
InChIKeyCJAPNXJZVCSMQB-LFIBNONCSA-N
XLogP3.40
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6253729
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6158185
2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381707
ethyl 2-[2-[2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 3462367
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381730
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743
(E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
CID 126371226
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381612
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 9334824
(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381778
2-[[2-[2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 5234268
2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 1285845

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile (CID 21381704) is (E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile is C#CCOc1ccccc1/C=C(\C#N)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile?
The InChIKey is CJAPNXJZVCSMQB-LFIBNONCSA-N. The full InChI is InChI=1S/C19H12N2O4/c1-2-10-25-18-9-4-3-6-14(18)11-16(13-20)19(22)15-7-5-8-17(12-15)21(23)24/h1,3-9,11-12H,10H2/b16-11+.
What are the key properties of (E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile?
(E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile has a molecular weight of 332.32 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 21381704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).