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

C10H12BrN3O3 — CID 96570726

IUPAC3-bromo-5-nitro-N-[(3R)-oxan-3-yl]pyridin-2-amine
SMILESO=[N+]([O-])c1cnc(N[C@@H]2CCCOC2)c(Br)c1
InChIInChI=1S/C10H12BrN3O3/c11-9-4-8(14(15)16)5-12-10(9)13-7-2-1-3-17-6-7/h4-5,7H,1-3,6H2,(H,12,13)/t7-/m1/s1
InChIKeyVWZADQSLKLQXFB-SSDOTTSWSA-N
MW302.13 g/mol
LogP2.34
Rot. Bonds3

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

3-bromo-5-nitro-N-[(3R)-oxan-3-yl]pyridin-2-amine (PubChem CID 96570726) has the molecular formula C10H12BrN3O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is 3-bromo-5-nitro-N-[(3R)-oxan-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-5-nitro-N-[(3R)-oxan-3-yl]pyridin-2-amine
PubChem CID96570726
Molecular FormulaC10H12BrN3O3
Molecular Weight302.13 g/mol
Exact Mass301.01
IUPAC Name3-bromo-5-nitro-N-[(3R)-oxan-3-yl]pyridin-2-amine
SMILESO=[N+]([O-])c1cnc(N[C@@H]2CCCOC2)c(Br)c1
InChIInChI=1S/C10H12BrN3O3/c11-9-4-8(14(15)16)5-12-10(9)13-7-2-1-3-17-6-7/h4-5,7H,1-3,6H2,(H,12,13)/t7-/m1/s1
InChIKeyVWZADQSLKLQXFB-SSDOTTSWSA-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

3-bromo-N-cyclohexyl-5-nitropyridin-2-amine
CID 79535138
5-bromo-3-nitro-N-[(3S)-oxan-3-yl]pyridin-2-amine
CID 169093551
3-bromo-N-(2,2-dimethyloxan-4-yl)-5-nitropyridin-2-amine
CID 115563804
3-bromo-N-(2-methylcyclohexyl)-5-nitropyridin-2-amine
CID 79534514
4-nitro-N-(oxan-3-yl)pyridin-2-amine
CID 63363722
N-(4-bromo-3-nitrophenyl)oxan-3-amine
CID 79767288
3-bromo-2-N-(oxolan-3-yl)pyridine-2,5-diamine
CID 80716678
N-(3-hydrazinyl-5-nitrophenyl)oxan-3-amine
CID 80914766
N-cycloheptyl-3,5-dinitropyridin-2-amine
CID 71836620
3-bromo-N-(2,6-dimethylpiperidin-1-yl)-5-nitropyridin-2-amine
CID 83026346
3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 79534716

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-N-[(3R)-oxan-3-yl]pyridin-2-amine?
The IUPAC name of 3-bromo-5-nitro-N-[(3R)-oxan-3-yl]pyridin-2-amine (CID 96570726) is 3-bromo-5-nitro-N-[(3R)-oxan-3-yl]pyridin-2-amine.
What is the SMILES notation for 3-bromo-5-nitro-N-[(3R)-oxan-3-yl]pyridin-2-amine?
The canonical SMILES for 3-bromo-5-nitro-N-[(3R)-oxan-3-yl]pyridin-2-amine is O=[N+]([O-])c1cnc(N[C@@H]2CCCOC2)c(Br)c1.
What is the InChIKey of 3-bromo-5-nitro-N-[(3R)-oxan-3-yl]pyridin-2-amine?
The InChIKey is VWZADQSLKLQXFB-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12BrN3O3/c11-9-4-8(14(15)16)5-12-10(9)13-7-2-1-3-17-6-7/h4-5,7H,1-3,6H2,(H,12,13)/t7-/m1/s1.
What are the key properties of 3-bromo-5-nitro-N-[(3R)-oxan-3-yl]pyridin-2-amine?
3-bromo-5-nitro-N-[(3R)-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 3-bromo-5-nitro-N-[(3R)-oxan-3-yl]pyridin-2-amine is sourced from PubChem (CID 96570726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).