(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone

C12H14ClN3O3 — CID 81427493

IUPAC(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H14ClN3O3/c1-8-7-15(5-4-14-8)12(17)10-3-2-9(13)6-11(10)16(18)19/h2-3,6,8,14H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyBXJBBOXRZLRDNX-MRVPVSSYSA-N
MW283.71 g/mol
LogP1.68
Rot. Bonds2

About (4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone

(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone (PubChem CID 81427493) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
PubChem CID81427493
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H14ClN3O3/c1-8-7-15(5-4-14-8)12(17)10-3-2-9(13)6-11(10)16(18)19/h2-3,6,8,14H,4-5,7H2,1H3/t8-/m1/s1
InChIKeyBXJBBOXRZLRDNX-MRVPVSSYSA-N
XLogP1.68
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.68
H-Bond Donors ≤ 51
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'}

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Related Compounds

(4-chloro-2-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400657
(2,5-dichlorophenyl)-(3-methylpiperazin-1-yl)methanone
CID 65419188
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
[4-(4-chloro-2-nitrophenoxy)phenyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119579485
(4-bromo-3-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 114683265
(5-chloro-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82883730
(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427969
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-nitrophenyl)methanone;hydrochloride
CID 119934218
(3-amino-5-methylpiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 79992842
[4-(4-chloro-2-nitrobenzoyl)-2,5-dimethylpiperazin-1-yl]-(4-chloro-2-nitrophenyl)methanone
CID 4601301
(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224582
(4-chloro-2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580362

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone (CID 81427493) is (4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])CCN1.
What is the InChIKey of (4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
The InChIKey is BXJBBOXRZLRDNX-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-8-7-15(5-4-14-8)12(17)10-3-2-9(13)6-11(10)16(18)19/h2-3,6,8,14H,4-5,7H2,1H3/t8-/m1/s1.
What are the key properties of (4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone?
(4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone has a molecular weight of 283.71 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 81427493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).