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

C13H16ClN3O4 — CID 107200916

IUPAC(2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2N)C1
InChIInChI=1S/C13H16ClN3O4/c1-13(19)3-2-4-16(7-13)12(18)9-5-8(17(20)21)6-10(14)11(9)15/h5-6,19H,2-4,7,15H2,1H3
InChIKeyOBQIXNIFLJYRON-UHFFFAOYSA-N
MW313.74 g/mol
LogP1.82
Rot. Bonds2

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

(2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone (PubChem CID 107200916) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is (2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
PubChem CID107200916
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name(2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
SMILESCC1(O)CCCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2N)C1
InChIInChI=1S/C13H16ClN3O4/c1-13(19)3-2-4-16(7-13)12(18)9-5-8(17(20)21)6-10(14)11(9)15/h5-6,19H,2-4,7,15H2,1H3
InChIKeyOBQIXNIFLJYRON-UHFFFAOYSA-N
XLogP1.82
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2,3-dichloro-5-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 107189653
(2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 107188936
(2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 107199902
(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-fluoro-4-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874836
(2,5-dichlorophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 113344075
(2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 107200506
(2-amino-3-chloro-5-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 107199740
(2-amino-3-chloro-5-nitrophenyl)-(2-methylazepan-1-yl)methanone
CID 107200592
azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053
4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile
CID 107200674

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The IUPAC name of (2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone (CID 107200916) is (2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone is CC1(O)CCCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2N)C1.
What is the InChIKey of (2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
The InChIKey is OBQIXNIFLJYRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-13(19)3-2-4-16(7-13)12(18)9-5-8(17(20)21)6-10(14)11(9)15/h5-6,19H,2-4,7,15H2,1H3.
What are the key properties of (2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone?
(2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone has a molecular weight of 313.74 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 107200916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).