(E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile

C18H16ClN5O2 — CID 98545238

IUPAC(E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C=C(\c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C18H16ClN5O2/c19-15-4-5-18(21-13-15)23-10-8-22(9-11-23)17(6-7-20)14-2-1-3-16(12-14)24(25)26/h1-6,12-13H,8-11H2/b17-6+
InChIKeyQHYFSBCKBITVNA-UBKPWBPPSA-N
MW369.81 g/mol
LogP3.33
Rot. Bonds4

About (E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile

(E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 98545238) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is (E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID98545238
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC Name(E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C=C(\c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(Cl)cn2)CC1
InChIInChI=1S/C18H16ClN5O2/c19-15-4-5-18(21-13-15)23-10-8-22(9-11-23)17(6-7-20)14-2-1-3-16(12-14)24(25)26/h1-6,12-13H,8-11H2/b17-6+
InChIKeyQHYFSBCKBITVNA-UBKPWBPPSA-N
XLogP3.33
TPSA86.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile
CID 8691511
(Z)-3-chloro-3-(3-nitrophenyl)prop-2-enenitrile
CID 2393525
3-nitro-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 27809919
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 83290001
3-[(4-chlorophenyl)methylamino]-3-(3-nitrophenyl)prop-2-enenitrile
CID 4779847
(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 8587854
3-nitro-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 7974770
N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide
CID 2795847
2-[(5-chloro-2-pyridinyl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 63903457
6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133271157
(E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile
CID 111825426
3-chloro-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyridine-2-carbonitrile
CID 56584036

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile (CID 98545238) is (E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile is N#C/C=C(\c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(Cl)cn2)CC1.
What is the InChIKey of (E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is QHYFSBCKBITVNA-UBKPWBPPSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c19-15-4-5-18(21-13-15)23-10-8-22(9-11-23)17(6-7-20)14-2-1-3-16(12-14)24(25)26/h1-6,12-13H,8-11H2/b17-6+.
What are the key properties of (E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile?
(E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 369.81 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 98545238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).