1-(4-azido-2-nitrophenyl)-4-methylpiperidine

C12H15N5O2 — CID 169325227

IUPAC1-(4-azido-2-nitrophenyl)-4-methylpiperidine
SMILESCC1CCN(c2ccc(N=[N+]=[N-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15N5O2/c1-9-4-6-16(7-5-9)11-3-2-10(14-15-13)8-12(11)17(18)19/h2-3,8-9H,4-7H2,1H3
InChIKeyLKQOVAVXNQBIBX-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.77
Rot. Bonds3

About 1-(4-azido-2-nitrophenyl)-4-methylpiperidine

1-(4-azido-2-nitrophenyl)-4-methylpiperidine (PubChem CID 169325227) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(4-azido-2-nitrophenyl)-4-methylpiperidine.

Molecular Properties

Compound Name1-(4-azido-2-nitrophenyl)-4-methylpiperidine
PubChem CID169325227
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name1-(4-azido-2-nitrophenyl)-4-methylpiperidine
SMILESCC1CCN(c2ccc(N=[N+]=[N-])cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H15N5O2/c1-9-4-6-16(7-5-9)11-3-2-10(14-15-13)8-12(11)17(18)19/h2-3,8-9H,4-7H2,1H3
InChIKeyLKQOVAVXNQBIBX-UHFFFAOYSA-N
XLogP3.77
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-1-(4-azido-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 101187486
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
CID 78946719
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119413117
2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
CID 119346119
(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide
CID 2960327
1-[(E)-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methylideneamino]-2-nitroguanidine
CID 135446686
4-azido-2-fluoro-1-nitrobenzene
CID 15088119

Frequently Asked Questions

What is the IUPAC name of 1-(4-azido-2-nitrophenyl)-4-methylpiperidine?
The IUPAC name of 1-(4-azido-2-nitrophenyl)-4-methylpiperidine (CID 169325227) is 1-(4-azido-2-nitrophenyl)-4-methylpiperidine.
What is the SMILES notation for 1-(4-azido-2-nitrophenyl)-4-methylpiperidine?
The canonical SMILES for 1-(4-azido-2-nitrophenyl)-4-methylpiperidine is CC1CCN(c2ccc(N=[N+]=[N-])cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-azido-2-nitrophenyl)-4-methylpiperidine?
The InChIKey is LKQOVAVXNQBIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-9-4-6-16(7-5-9)11-3-2-10(14-15-13)8-12(11)17(18)19/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 1-(4-azido-2-nitrophenyl)-4-methylpiperidine?
1-(4-azido-2-nitrophenyl)-4-methylpiperidine has a molecular weight of 261.28 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azido-2-nitrophenyl)-4-methylpiperidine is sourced from PubChem (CID 169325227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).