1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol

C12H15BrN2O3 — CID 62896872

IUPAC1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1cc(Br)ccc1NCC1(O)CCCC1
InChIInChI=1S/C12H15BrN2O3/c13-9-3-4-10(11(7-9)15(17)18)14-8-12(16)5-1-2-6-12/h3-4,7,14,16H,1-2,5-6,8H2
InChIKeyAJBISHNJRQZOBQ-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.07
Rot. Bonds4

About 1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol

1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol (PubChem CID 62896872) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol
PubChem CID62896872
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1cc(Br)ccc1NCC1(O)CCCC1
InChIInChI=1S/C12H15BrN2O3/c13-9-3-4-10(11(7-9)15(17)18)14-8-12(16)5-1-2-6-12/h3-4,7,14,16H,1-2,5-6,8H2
InChIKeyAJBISHNJRQZOBQ-UHFFFAOYSA-N
XLogP3.07
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 62897429
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentan-1-ol
CID 66110483
[1-(4-bromo-2-nitroanilino)cyclopentyl]methanol
CID 62518867
1-[(5-fluoro-2-nitroanilino)methyl]cycloheptan-1-ol
CID 65122641
1-[(5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 65110529
4-[(1-hydroxycyclobutyl)methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 133329803
1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115689232
1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
CID 61223689
1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexan-1-ol
CID 66077805
4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline
CID 55193171
1-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 62404749

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol?
The IUPAC name of 1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol (CID 62896872) is 1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol?
The canonical SMILES for 1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol is O=[N+]([O-])c1cc(Br)ccc1NCC1(O)CCCC1.
What is the InChIKey of 1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol?
The InChIKey is AJBISHNJRQZOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c13-9-3-4-10(11(7-9)15(17)18)14-8-12(16)5-1-2-6-12/h3-4,7,14,16H,1-2,5-6,8H2.
What are the key properties of 1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol?
1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol has a molecular weight of 315.17 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-nitroanilino)methyl]cyclopentan-1-ol is sourced from PubChem (CID 62896872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).