5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine

C10H12BrN3O3 — CID 169093551

IUPAC5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine
SMILESO=[N+]([O-])c1cc(Br)cnc1N[C@H]1CCCOC1
InChIInChI=1S/C10H12BrN3O3/c11-7-4-9(14(15)16)10(12-5-7)13-8-2-1-3-17-6-8/h4-5,8H,1-3,6H2,(H,12,13)/t8-/m0/s1
InChIKeyUPBRSVFBHXFKME-QMMMGPOBSA-N
MW302.13 g/mol
LogP2.34
Rot. Bonds3

About 5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine

5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine (PubChem CID 169093551) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is 5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine
PubChem CID169093551
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Name5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine
SMILESO=[N+]([O-])c1cc(Br)cnc1N[C@H]1CCCOC1
InChIInChI=1S/C10H12BrN3O3/c11-7-4-9(14(15)16)10(12-5-7)13-8-2-1-3-17-6-8/h4-5,8H,1-3,6H2,(H,12,13)/t8-/m0/s1
InChIKeyUPBRSVFBHXFKME-QMMMGPOBSA-N
XLogP2.34
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-bromo-N-cycloheptyl-3-nitropyridin-2-amine
CID 61227669
3-bromo-5-nitro-N-[(3R)-oxan-3-yl]pyridin-2-amine
CID 96570726
4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine
CID 79110639
5-bromo-N-(4-methoxycyclohexyl)-3-nitropyridin-2-amine
CID 175928586
5-bromo-N-(3,4-dimethylcyclohexyl)-3-nitropyridin-2-amine
CID 64744060
4-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxylic acid
CID 61227666
N-(4-bromo-3-nitrophenyl)oxan-3-amine
CID 79767288
4-[(5-bromo-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 68730858
3-nitro-2-N-(oxan-3-yl)pyridine-2,6-diamine
CID 80830518
tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate
CID 170646256
[2-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclopentyl]methanol
CID 106362049
4-nitro-N-(oxan-3-yl)pyridin-2-amine
CID 63363722

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine?
The IUPAC name of 5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine (CID 169093551) is 5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine?
The canonical SMILES for 5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine is O=[N+]([O-])c1cc(Br)cnc1N[C@H]1CCCOC1.
What is the InChIKey of 5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine?
The InChIKey is UPBRSVFBHXFKME-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c11-7-4-9(14(15)16)10(12-5-7)13-8-2-1-3-17-6-8/h4-5,8H,1-3,6H2,(H,12,13)/t8-/m0/s1.
What are the key properties of 5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine?
5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine has a molecular weight of 302.13 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine is sourced from PubChem (CID 169093551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).