(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile

C19H16N2O6 — CID 21381687

IUPAC(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C19H16N2O6/c1-25-15-9-17(26-2)16(18(10-15)27-3)8-13(11-20)19(22)12-5-4-6-14(7-12)21(23)24/h4-10H,1-3H3/b13-8+
InChIKeyCXADPSSYHNAUGX-MDWZMJQESA-N
MW368.35 g/mol
LogP3.41
Rot. Bonds7

About (E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile

(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 21381687) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is (E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
PubChem CID21381687
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(OC)c(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1
InChIInChI=1S/C19H16N2O6/c1-25-15-9-17(26-2)16(18(10-15)27-3)8-13(11-20)19(22)12-5-4-6-14(7-12)21(23)24/h4-10H,1-3H3/b13-8+
InChIKeyCXADPSSYHNAUGX-MDWZMJQESA-N
XLogP3.41
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653
(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381778
(E)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381534
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6088097
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381612
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381583
3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796
(E)-2-(4-methoxybenzoyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 8828860
(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6253729
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381730

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile (CID 21381687) is (E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile is COc1cc(OC)c(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)c(OC)c1.
What is the InChIKey of (E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is CXADPSSYHNAUGX-MDWZMJQESA-N. The full InChI is InChI=1S/C19H16N2O6/c1-25-15-9-17(26-2)16(18(10-15)27-3)8-13(11-20)19(22)12-5-4-6-14(7-12)21(23)24/h4-10H,1-3H3/b13-8+.
What are the key properties of (E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile?
(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 368.35 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 21381687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).