2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile

C13H15ClN4O2 — CID 63336937

IUPAC2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(Cc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C13H15ClN4O2/c14-13-9-12(18(19)20)2-1-11(13)10-17-7-5-16(4-3-15)6-8-17/h1-2,9H,4-8,10H2
InChIKeySEGXUQJDNXMZGK-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.89
Rot. Bonds4

About 2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile

2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile (PubChem CID 63336937) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile
PubChem CID63336937
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(Cc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C13H15ClN4O2/c14-13-9-12(18(19)20)2-1-11(13)10-17-7-5-16(4-3-15)6-8-17/h1-2,9H,4-8,10H2
InChIKeySEGXUQJDNXMZGK-UHFFFAOYSA-N
XLogP1.89
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile
CID 63625562
(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
CID 102977721
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
2-[4-(3-nitrophenyl)piperazin-1-yl]acetonitrile
CID 22330152
1-[(2-chloro-4-nitrophenyl)methyl]pyrrole
CID 63811596
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
[1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-yl]methanol
CID 62022542
1-[(2-chloro-4-nitrophenyl)methyl]-3-ethylpiperidin-4-one
CID 114509031
1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
CID 62546893
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
2-[(2-chloro-4-nitrophenyl)methyl]-2,8-diazaspiro[4.5]decane;hydrochloride
CID 120907158
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976475

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile (CID 63336937) is 2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile is N#CCN1CCN(Cc2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile?
The InChIKey is SEGXUQJDNXMZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c14-13-9-12(18(19)20)2-1-11(13)10-17-7-5-16(4-3-15)6-8-17/h1-2,9H,4-8,10H2.
What are the key properties of 2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile?
2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile has a molecular weight of 294.74 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-4-nitrophenyl)methyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 63336937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).