3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol

C11H14BrN3O3 — CID 104508063

IUPAC3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
SMILESCc1c([N+](=O)[O-])cnc(NCC2CC(O)C2)c1Br
InChIInChI=1S/C11H14BrN3O3/c1-6-9(15(17)18)5-14-11(10(6)12)13-4-7-2-8(16)3-7/h5,7-8,16H,2-4H2,1H3,(H,13,14)
InChIKeySUSGIMQFTPTRMN-UHFFFAOYSA-N
MW316.16 g/mol
LogP2.24
Rot. Bonds4

About 3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol

3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol (PubChem CID 104508063) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is 3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
PubChem CID104508063
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
SMILESCc1c([N+](=O)[O-])cnc(NCC2CC(O)C2)c1Br
InChIInChI=1S/C11H14BrN3O3/c1-6-9(15(17)18)5-14-11(10(6)12)13-4-7-2-8(16)3-7/h5,7-8,16H,2-4H2,1H3,(H,13,14)
InChIKeySUSGIMQFTPTRMN-UHFFFAOYSA-N
XLogP2.24
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.24
H-Bond Donors ≤ 52
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-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine
CID 104507914
3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507830
N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 104508181
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol
CID 114630234
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 104576351
3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104576465
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 104858447
3-bromo-N-(2-cyclopentyloxyethyl)-4-methyl-5-nitropyridin-2-amine
CID 104507993
3-bromo-4-methyl-5-nitro-N-(2-piperidin-1-ylethyl)pyridin-2-amine
CID 104507908

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol (CID 104508063) is 3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol is Cc1c([N+](=O)[O-])cnc(NCC2CC(O)C2)c1Br.
What is the InChIKey of 3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol?
The InChIKey is SUSGIMQFTPTRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-6-9(15(17)18)5-14-11(10(6)12)13-4-7-2-8(16)3-7/h5,7-8,16H,2-4H2,1H3,(H,13,14).
What are the key properties of 3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol?
3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol has a molecular weight of 316.16 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 104508063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).