(Z)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)-3-(2-nitrophenyl)prop-2-enenitrile

C19H19N3O3 — CID 92929966

IUPAC(Z)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)-3-(2-nitrophenyl)prop-2-enenitrile
SMILESCCCn1c(C)cc(C(=O)/C(C#N)=C\c2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C19H19N3O3/c1-4-9-21-13(2)10-17(14(21)3)19(23)16(12-20)11-15-7-5-6-8-18(15)22(24)25/h5-8,10-11H,4,9H2,1-3H3/b16-11-
InChIKeyCKKOJPONFNNLCC-WJDWOHSUSA-N
MW337.38 g/mol
LogP4.21
Rot. Bonds6

About (Z)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)-3-(2-nitrophenyl)prop-2-enenitrile

(Z)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)-3-(2-nitrophenyl)prop-2-enenitrile (PubChem CID 92929966) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is (Z)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)-3-(2-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)-3-(2-nitrophenyl)prop-2-enenitrile
PubChem CID92929966
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name(Z)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)-3-(2-nitrophenyl)prop-2-enenitrile
SMILESCCCn1c(C)cc(C(=O)/C(C#N)=C\c2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C19H19N3O3/c1-4-9-21-13(2)10-17(14(21)3)19(23)16(12-20)11-15-7-5-6-8-18(15)22(24)25/h5-8,10-11H,4,9H2,1-3H3/b16-11-
InChIKeyCKKOJPONFNNLCC-WJDWOHSUSA-N
XLogP4.21
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2-nitrophenyl)methyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819119
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile
CID 9341456
(Z)-3-(1-butyl-2,5-dimethylpyrrol-3-yl)-2-cyanoprop-2-enoate
CID 2113262
2-methylpropyl (E)-2-cyano-3-(2-nitrophenyl)prop-2-enoate
CID 139577985
2-cyano-N-(2,6-dimethylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 78649930
[2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 3902469
2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 2704927
2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-methyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 55980250
(E)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 94335741
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)-phenylmethyl]prop-2-enamide
CID 16549344
(E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6077165

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)-3-(2-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)-3-(2-nitrophenyl)prop-2-enenitrile (CID 92929966) is (Z)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)-3-(2-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)-3-(2-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)-3-(2-nitrophenyl)prop-2-enenitrile is CCCn1c(C)cc(C(=O)/C(C#N)=C\c2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of (Z)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)-3-(2-nitrophenyl)prop-2-enenitrile?
The InChIKey is CKKOJPONFNNLCC-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-4-9-21-13(2)10-17(14(21)3)19(23)16(12-20)11-15-7-5-6-8-18(15)22(24)25/h5-8,10-11H,4,9H2,1-3H3/b16-11-.
What are the key properties of (Z)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)-3-(2-nitrophenyl)prop-2-enenitrile?
(Z)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)-3-(2-nitrophenyl)prop-2-enenitrile has a molecular weight of 337.38 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)-3-(2-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 92929966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).