(5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone

C14H14ClN3O3 — CID 61051925

IUPAC(5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H14ClN3O3/c1-2-5-16-6-8-17(9-7-16)14(19)12-10-11(15)3-4-13(12)18(20)21/h1,3-4,10H,5-9H2
InChIKeyROIHVXJFKGPJST-UHFFFAOYSA-N
MW307.74 g/mol
LogP1.64
Rot. Bonds3

About (5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone

(5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone (PubChem CID 61051925) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
PubChem CID61051925
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name(5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone
SMILESC#CCN1CCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H14ClN3O3/c1-2-5-16-6-8-17(9-7-16)14(19)12-10-11(15)3-4-13(12)18(20)21/h1,3-4,10H,5-9H2
InChIKeyROIHVXJFKGPJST-UHFFFAOYSA-N
XLogP1.64
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
(5-chloro-2-nitrophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 61052709
(5-chloro-2-nitrophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581677
(4-bromopiperidin-1-yl)-(5-chloro-2-nitrophenyl)methanone
CID 80662676
(5-chloro-2-nitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1221491
(5-chloro-2-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560237
[4-(2-chloroethyl)piperazin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65460843
(5-chloro-2-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216619
(5-chloro-2-nitrophenyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 63634656
2-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 60970274
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(4-chloro-2-nitrophenyl)-piperidin-1-ylmethanone
CID 874551

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The IUPAC name of (5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone (CID 61051925) is (5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The canonical SMILES for (5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone is C#CCN1CCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
The InChIKey is ROIHVXJFKGPJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-2-5-16-6-8-17(9-7-16)14(19)12-10-11(15)3-4-13(12)18(20)21/h1,3-4,10H,5-9H2.
What are the key properties of (5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone?
(5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone has a molecular weight of 307.74 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-(4-prop-2-ynylpiperazin-1-yl)methanone is sourced from PubChem (CID 61051925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).