2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile

C19H18N4O4 — CID 36724756

IUPAC2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
SMILESCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)c1
InChIInChI=1S/C19H18N4O4/c1-27-17-4-2-3-14(12-17)19(24)22-9-7-21(8-10-22)18-6-5-16(23(25)26)11-15(18)13-20/h2-6,11-12H,7-10H2,1H3
InChIKeyGIBYTWRQXUGQHK-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.44
Rot. Bonds4

About 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile

2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile (PubChem CID 36724756) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
PubChem CID36724756
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
SMILESCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)c1
InChIInChI=1S/C19H18N4O4/c1-27-17-4-2-3-14(12-17)19(24)22-9-7-21(8-10-22)18-6-5-16(23(25)26)11-15(18)13-20/h2-6,11-12H,7-10H2,1H3
InChIKeyGIBYTWRQXUGQHK-UHFFFAOYSA-N
XLogP2.44
TPSA99.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(3-methoxyphenyl)-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]methanone
CID 55574383
5-nitro-2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 56772561
3-methoxybenzoic acid;(3-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 17368444
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 2880547
2-[4-(4-ethoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772551
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
2-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]-5-nitrobenzonitrile
CID 133299660
2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 56772537
(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822
2-fluoro-6-[4-(3-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 36724822
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile?
The IUPAC name of 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile (CID 36724756) is 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile is COc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)c1.
What is the InChIKey of 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile?
The InChIKey is GIBYTWRQXUGQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-27-17-4-2-3-14(12-17)19(24)22-9-7-21(8-10-22)18-6-5-16(23(25)26)11-15(18)13-20/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile?
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile has a molecular weight of 366.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile is sourced from PubChem (CID 36724756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).