(2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone

C13H16ClN3O3 — CID 107199902

IUPAC(2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2N)C1
InChIInChI=1S/C13H16ClN3O3/c1-8-3-2-4-16(7-8)13(18)10-5-9(17(19)20)6-11(14)12(10)15/h5-6,8H,2-4,7,15H2,1H3
InChIKeyYPJBGYNASDIOPG-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.70
Rot. Bonds2

About (2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone

(2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone (PubChem CID 107199902) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is (2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
PubChem CID107199902
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name(2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2N)C1
InChIInChI=1S/C13H16ClN3O3/c1-8-3-2-4-16(7-8)13(18)10-5-9(17(19)20)6-11(14)12(10)15/h5-6,8H,2-4,7,15H2,1H3
InChIKeyYPJBGYNASDIOPG-UHFFFAOYSA-N
XLogP2.70
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
(2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 107200506
(2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 107199962
(2-amino-3-chloro-5-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 107200041
(2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107200916
(2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone
CID 107200592
(2-amino-3-chloro-5-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 107199740
4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile
CID 107200674
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
(2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 47127870
(5-chloro-2-nitrophenyl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 1220180
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone (CID 107199902) is (2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2N)C1.
What is the InChIKey of (2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone?
The InChIKey is YPJBGYNASDIOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-8-3-2-4-16(7-8)13(18)10-5-9(17(19)20)6-11(14)12(10)15/h5-6,8H,2-4,7,15H2,1H3.
What are the key properties of (2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone?
(2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone has a molecular weight of 297.74 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 107199902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).