(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile

C17H11N3O7 — CID 21381778

IUPAC(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESCOc1cc([N+](=O)[O-])cc(/C=C(/C#N)C(=O)c2cccc([N+](=O)[O-])c2)c1O
InChIInChI=1S/C17H11N3O7/c1-27-15-8-14(20(25)26)7-11(17(15)22)5-12(9-18)16(21)10-3-2-4-13(6-10)19(23)24/h2-8,22H,1H3/b12-5-
InChIKeyUXDHRXRODSBNIY-XGICHPGQSA-N
MW369.29 g/mol
LogP3.01
Rot. Bonds6

About (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile

(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile (PubChem CID 21381778) has the molecular formula C17H11N3O7 and a molecular weight of 369.29 g/mol. Its IUPAC name is (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
PubChem CID21381778
Molecular FormulaC17H11N3O7
Molecular Weight369.29 g/mol
Exact Mass369.06
IUPAC Name(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
SMILESCOc1cc([N+](=O)[O-])cc(/C=C(/C#N)C(=O)c2cccc([N+](=O)[O-])c2)c1O
InChIInChI=1S/C17H11N3O7/c1-27-15-8-14(20(25)26)7-11(17(15)22)5-12(9-18)16(21)10-3-2-4-13(6-10)19(23)24/h2-8,22H,1H3/b12-5-
InChIKeyUXDHRXRODSBNIY-XGICHPGQSA-N
XLogP3.01
TPSA156.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
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)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381534
(E)-3-(2-hydroxy-3-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381743
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6088097
(E)-2-(3-nitrobenzoyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enenitrile
CID 21381687
3-(4-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381583
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381612
(E)-3-[2-(cyanomethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 6253729
2-[[2-[(E)-2-cyano-3-(3-nitrophenyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381707
3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3961593
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3589626

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile (CID 21381778) is (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is COc1cc([N+](=O)[O-])cc(/C=C(/C#N)C(=O)c2cccc([N+](=O)[O-])c2)c1O.
What is the InChIKey of (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
The InChIKey is UXDHRXRODSBNIY-XGICHPGQSA-N. The full InChI is InChI=1S/C17H11N3O7/c1-27-15-8-14(20(25)26)7-11(17(15)22)5-12(9-18)16(21)10-3-2-4-13(6-10)19(23)24/h2-8,22H,1H3/b12-5-.
What are the key properties of (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile?
(Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile has a molecular weight of 369.29 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-hydroxy-3-methoxy-5-nitrophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 21381778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).