(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide

C15H16N4O4 — CID 108852641

IUPAC(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\N1CCCC1
InChIInChI=1S/C15H16N4O4/c1-23-14-8-12(19(21)22)4-5-13(14)17-15(20)11(9-16)10-18-6-2-3-7-18/h4-5,8,10H,2-3,6-7H2,1H3,(H,17,20)/b11-10-
InChIKeyUARNAGCLUBXXRO-KHPPLWFESA-N
MW316.32 g/mol
LogP2.05
Rot. Bonds5

About (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide

(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide (PubChem CID 108852641) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
PubChem CID108852641
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\N1CCCC1
InChIInChI=1S/C15H16N4O4/c1-23-14-8-12(19(21)22)4-5-13(14)17-15(20)11(9-16)10-18-6-2-3-7-18/h4-5,8,10H,2-3,6-7H2,1H3,(H,17,20)/b11-10-
InChIKeyUARNAGCLUBXXRO-KHPPLWFESA-N
XLogP2.05
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
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'}

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Related Compounds

(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(3-methylpiperidin-1-yl)prop-2-enamide
CID 108852658
2-(azepan-1-yl)-N-(2-methoxy-4-nitrophenyl)-2-oxoacetamide
CID 108512934
2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 4607662
(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852679
(Z)-2-cyano-3-(3,4-dimethylanilino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852659
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108826587
(Z)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852663
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108852708
(Z)-2-cyano-3-(3-hydroxypropylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852668
(Z)-3-[benzyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852625
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 108853485
tert-butyl 4-[[(Z)-2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]amino]piperidine-1-carboxylate
CID 108852859

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide (CID 108852641) is (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide is COc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\N1CCCC1.
What is the InChIKey of (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide?
The InChIKey is UARNAGCLUBXXRO-KHPPLWFESA-N. The full InChI is InChI=1S/C15H16N4O4/c1-23-14-8-12(19(21)22)4-5-13(14)17-15(20)11(9-16)10-18-6-2-3-7-18/h4-5,8,10H,2-3,6-7H2,1H3,(H,17,20)/b11-10-.
What are the key properties of (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide?
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide has a molecular weight of 316.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide is sourced from PubChem (CID 108852641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).