(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile

C19H11BrN2O4 — CID 6158185

IUPAC(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESC#CCOc1ccc(Br)cc1/C=C(\C#N)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H11BrN2O4/c1-2-8-26-18-7-6-16(20)10-14(18)9-15(12-21)19(23)13-4-3-5-17(11-13)22(24)25/h1,3-7,9-11H,8H2/b15-9+
InChIKeyKRSLHCICDDXZCK-OQLLNIDSSA-N
MW411.21 g/mol
LogP4.16
Rot. Bonds6

About (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile

(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 6158185) has the molecular formula C19H11BrN2O4 and a molecular weight of 411.21 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
PubChem CID6158185
Molecular FormulaC19H11BrN2O4
Molecular Weight411.21 g/mol
Exact Mass409.99
IUPAC Name(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESC#CCOc1ccc(Br)cc1/C=C(\C#N)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H11BrN2O4/c1-2-8-26-18-7-6-16(20)10-14(18)9-15(12-21)19(23)13-4-3-5-17(11-13)22(24)25/h1,3-7,9-11H,8H2/b15-9+
InChIKeyKRSLHCICDDXZCK-OQLLNIDSSA-N
XLogP4.16
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 54.16
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)-2-(3-nitrobenzoyl)-3-(2-prop-2-ynoxyphenyl)prop-2-enenitrile
CID 21381704
(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6253729
(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381534
(Z)-3-(5-bromo-2-ethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 1259672
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381730
propan-2-yl (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyanoprop-2-enoate
CID 9447272
(E)-3-(5-nitro-2-prop-2-ynoxyphenyl)-2-phenylprop-2-enenitrile
CID 126371226
3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4619439
2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381707
2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 21381785
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381612
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 8865813

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 6158185) is (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is C#CCOc1ccc(Br)cc1/C=C(\C#N)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The InChIKey is KRSLHCICDDXZCK-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H11BrN2O4/c1-2-8-26-18-7-6-16(20)10-14(18)9-15(12-21)19(23)13-4-3-5-17(11-13)22(24)25/h1,3-7,9-11H,8H2/b15-9+.
What are the key properties of (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 411.21 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 6158185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).