(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone

C13H17N3O3 — CID 47102376

IUPAC(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-9-4-2-3-7-15(9)13(17)10-5-6-11(14)12(8-10)16(18)19/h5-6,8-9H,2-4,7,14H2,1H3
InChIKeyKVUJVYCYUNQZON-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.19
Rot. Bonds2

About (4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone

(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone (PubChem CID 47102376) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
PubChem CID47102376
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-9-4-2-3-7-15(9)13(17)10-5-6-11(14)12(8-10)16(18)19/h5-6,8-9H,2-4,7,14H2,1H3
InChIKeyKVUJVYCYUNQZON-UHFFFAOYSA-N
XLogP2.19
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.19
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

(4-methyl-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4104154
(4-amino-3-nitrophenyl)-(2-propylpiperidin-1-yl)methanone
CID 83045573
(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62153181
[(2R)-2-methylpiperidin-1-yl]-(3-nitrophenyl)methanone
CID 40541675
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
[3-(ethylamino)-4-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62680478
[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 4564069
(2,4-dinitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 4182062
(4-amino-3-nitrophenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120571762
(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 713107
[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170769
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622112

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of (4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone (CID 47102376) is (4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for (4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone is CC1CCCCN1C(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of (4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The InChIKey is KVUJVYCYUNQZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9-4-2-3-7-15(9)13(17)10-5-6-11(14)12(8-10)16(18)19/h5-6,8-9H,2-4,7,14H2,1H3.
What are the key properties of (4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone has a molecular weight of 263.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 47102376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).