(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile

C19H13N3O5 — CID 21381612

IUPAC(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)ccc1OCC#N
InChIInChI=1S/C19H13N3O5/c1-26-18-10-13(5-6-17(18)27-8-7-20)9-15(12-21)19(23)14-3-2-4-16(11-14)22(24)25/h2-6,9-11H,8H2,1H3/b15-9+
InChIKeyUZXSATFWHKVCTO-OQLLNIDSSA-N
MW363.33 g/mol
LogP3.30
Rot. Bonds7

About (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile

(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 21381612) has the molecular formula C19H13N3O5 and a molecular weight of 363.33 g/mol. Its IUPAC name is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
PubChem CID21381612
Molecular FormulaC19H13N3O5
Molecular Weight363.33 g/mol
Exact Mass363.09
IUPAC Name(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)ccc1OCC#N
InChIInChI=1S/C19H13N3O5/c1-26-18-10-13(5-6-17(18)27-8-7-20)9-15(12-21)19(23)14-3-2-4-16(11-14)22(24)25/h2-6,9-11H,8H2,1H3/b15-9+
InChIKeyUZXSATFWHKVCTO-OQLLNIDSSA-N
XLogP3.30
TPSA126.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 53.30
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

3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3961593
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653
(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6253729
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381730
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6038465
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6088097
2-[2-bromo-4-[(Z)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 21381785
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743
(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 21381687
(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381778
3-(4-iodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4011796

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 21381612) is (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is COc1cc(/C=C(\C#N)C(=O)c2cccc([N+](=O)[O-])c2)ccc1OCC#N.
What is the InChIKey of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
The InChIKey is UZXSATFWHKVCTO-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H13N3O5/c1-26-18-10-13(5-6-17(18)27-8-7-20)9-15(12-21)19(23)14-3-2-4-16(11-14)22(24)25/h2-6,9-11H,8H2,1H3/b15-9+.
What are the key properties of (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile?
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 363.33 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 21381612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).