(5-chloro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate

C14H18ClN3O4 — CID 118541309

IUPAC(5-chloro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate
SMILESCc1c(COC(=O)N2CCNCC2C)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O4/c1-9-7-16-3-4-17(9)14(19)22-8-11-5-12(15)6-13(10(11)2)18(20)21/h5-6,9,16H,3-4,7-8H2,1-2H3
InChIKeyNDGGDZLBVVJPQF-UHFFFAOYSA-N
MW327.77 g/mol
LogP2.49
Rot. Bonds3

About (5-chloro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate

(5-chloro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate (PubChem CID 118541309) has the molecular formula C14H18ClN3O4 and a molecular weight of 327.77 g/mol. Its IUPAC name is (5-chloro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(5-chloro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate
PubChem CID118541309
Molecular FormulaC14H18ClN3O4
Molecular Weight327.77 g/mol
Exact Mass327.10
IUPAC Name(5-chloro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate
SMILESCc1c(COC(=O)N2CCNCC2C)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O4/c1-9-7-16-3-4-17(9)14(19)22-8-11-5-12(15)6-13(10(11)2)18(20)21/h5-6,9,16H,3-4,7-8H2,1-2H3
InChIKeyNDGGDZLBVVJPQF-UHFFFAOYSA-N
XLogP2.49
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-fluoro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate
CID 118541201
tert-butyl (2S)-4-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 118452263
ethyl 2-methylpiperazine-1-carboxylate;hydrochloride
CID 118918526
(3-methoxy-4-nitrobenzoyl) 2-methylpiperazine-1-carboxylate
CID 118280097
(3-methoxy-4-nitrophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 103866782
(3-methoxy-4-nitrophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 103866731
ethyl 2-methyl-5-(2-methylpiperazin-1-yl)sulfonyl-3-nitrobenzoate;hydrochloride
CID 119969759
2-(2-chloro-4-nitrophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119471752
(4-ethoxy-3-nitrophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119471629
1-(4-chloro-2-nitrophenyl)-2-methylpiperazine
CID 62672836
(2-methylpiperazin-1-yl)-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119472409
4-[[(2S)-2-methylpiperazin-1-yl]methyl]-3-nitrobenzamide
CID 82713213

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate?
The IUPAC name of (5-chloro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate (CID 118541309) is (5-chloro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate.
What is the SMILES notation for (5-chloro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate?
The canonical SMILES for (5-chloro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate is Cc1c(COC(=O)N2CCNCC2C)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of (5-chloro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate?
The InChIKey is NDGGDZLBVVJPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4/c1-9-7-16-3-4-17(9)14(19)22-8-11-5-12(15)6-13(10(11)2)18(20)21/h5-6,9,16H,3-4,7-8H2,1-2H3.
What are the key properties of (5-chloro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate?
(5-chloro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate has a molecular weight of 327.77 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methyl-3-nitrophenyl)methyl 2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 118541309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).