(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone

C14H18ClN3O3 — CID 119543750

IUPAC(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C14H18ClN3O3/c1-16-9-10-4-6-17(7-5-10)14(19)12-3-2-11(18(20)21)8-13(12)15/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyAHVKYIWROZNEGA-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.32
Rot. Bonds4

About (2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone

(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 119543750) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID119543750
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C14H18ClN3O3/c1-16-9-10-4-6-17(7-5-10)14(19)12-3-2-11(18(20)21)8-13(12)15/h2-3,8,10,16H,4-7,9H2,1H3
InChIKeyAHVKYIWROZNEGA-UHFFFAOYSA-N
XLogP2.32
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.32
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

(2-chloro-4-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395857
(2-fluoro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250522
(2-chloro-4-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55173736
(2-iodo-4-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542385
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542171
(4-bromo-2-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543076
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
4-[4-(2-chloro-4-nitrobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylic acid
CID 155098695
(2-chloro-6-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63659153
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone (CID 119543750) is (2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone is CNCC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of (2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is AHVKYIWROZNEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-16-9-10-4-6-17(7-5-10)14(19)12-3-2-11(18(20)21)8-13(12)15/h2-3,8,10,16H,4-7,9H2,1H3.
What are the key properties of (2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone?
(2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 311.77 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 119543750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).