tert-butyl 2-cyano-5-(dimethylamino)-4-(3-nitrophenyl)penta-2,4-dienoate

C18H21N3O4 — CID 85080138

IUPACtert-butyl 2-cyano-5-(dimethylamino)-4-(3-nitrophenyl)penta-2,4-dienoate
SMILESCN(C)C=C(C=C(C#N)C(=O)OC(C)(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O4/c1-18(2,3)25-17(22)14(11-19)9-15(12-20(4)5)13-7-6-8-16(10-13)21(23)24/h6-10,12H,1-5H3
InChIKeyRILRPCMMTZWKOS-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.29
Rot. Bonds5

About tert-butyl 2-cyano-5-(dimethylamino)-4-(3-nitrophenyl)penta-2,4-dienoate

tert-butyl 2-cyano-5-(dimethylamino)-4-(3-nitrophenyl)penta-2,4-dienoate (PubChem CID 85080138) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is tert-butyl 2-cyano-5-(dimethylamino)-4-(3-nitrophenyl)penta-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl 2-cyano-5-(dimethylamino)-4-(3-nitrophenyl)penta-2,4-dienoate
PubChem CID85080138
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Nametert-butyl 2-cyano-5-(dimethylamino)-4-(3-nitrophenyl)penta-2,4-dienoate
SMILESCN(C)C=C(C=C(C#N)C(=O)OC(C)(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H21N3O4/c1-18(2,3)25-17(22)14(11-19)9-15(12-20(4)5)13-7-6-8-16(10-13)21(23)24/h6-10,12H,1-5H3
InChIKeyRILRPCMMTZWKOS-UHFFFAOYSA-N
XLogP3.29
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoate
CID 22302815
3-(dimethylamino)-2-[3-(4-nitrophenoxy)benzoyl]prop-2-enenitrile
CID 54372867
N-(4-cyanophenyl)-N-methyl-3-nitrobenzamide
CID 62983456
tert-butyl N-methyl-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]carbamate
CID 143488453
ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
CID 85079212
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381653
(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-methoxyphenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 3902239
(E)-3-(4-hydroxy-3,5-diiodophenyl)-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381583
(Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile
CID 2393525

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-5-(dimethylamino)-4-(3-nitrophenyl)penta-2,4-dienoate?
The IUPAC name of tert-butyl 2-cyano-5-(dimethylamino)-4-(3-nitrophenyl)penta-2,4-dienoate (CID 85080138) is tert-butyl 2-cyano-5-(dimethylamino)-4-(3-nitrophenyl)penta-2,4-dienoate.
What is the SMILES notation for tert-butyl 2-cyano-5-(dimethylamino)-4-(3-nitrophenyl)penta-2,4-dienoate?
The canonical SMILES for tert-butyl 2-cyano-5-(dimethylamino)-4-(3-nitrophenyl)penta-2,4-dienoate is CN(C)C=C(C=C(C#N)C(=O)OC(C)(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 2-cyano-5-(dimethylamino)-4-(3-nitrophenyl)penta-2,4-dienoate?
The InChIKey is RILRPCMMTZWKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-18(2,3)25-17(22)14(11-19)9-15(12-20(4)5)13-7-6-8-16(10-13)21(23)24/h6-10,12H,1-5H3.
What are the key properties of tert-butyl 2-cyano-5-(dimethylamino)-4-(3-nitrophenyl)penta-2,4-dienoate?
tert-butyl 2-cyano-5-(dimethylamino)-4-(3-nitrophenyl)penta-2,4-dienoate has a molecular weight of 343.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-5-(dimethylamino)-4-(3-nitrophenyl)penta-2,4-dienoate is sourced from PubChem (CID 85080138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).