3-bromo-N-(cyclobutylmethyl)-4-nitroaniline

C11H13BrN2O2 — CID 82862044

IUPAC3-bromo-N-(cyclobutylmethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC2CCC2)cc1Br
InChIInChI=1S/C11H13BrN2O2/c12-10-6-9(4-5-11(10)14(15)16)13-7-8-2-1-3-8/h4-6,8,13H,1-3,7H2
InChIKeyUOWWCQWLXFGPDY-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.57
Rot. Bonds4

About 3-bromo-N-(cyclobutylmethyl)-4-nitroaniline

3-bromo-N-(cyclobutylmethyl)-4-nitroaniline (PubChem CID 82862044) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 3-bromo-N-(cyclobutylmethyl)-4-nitroaniline.

Molecular Properties

Compound Name3-bromo-N-(cyclobutylmethyl)-4-nitroaniline
PubChem CID82862044
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name3-bromo-N-(cyclobutylmethyl)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCC2CCC2)cc1Br
InChIInChI=1S/C11H13BrN2O2/c12-10-6-9(4-5-11(10)14(15)16)13-7-8-2-1-3-8/h4-6,8,13H,1-3,7H2
InChIKeyUOWWCQWLXFGPDY-UHFFFAOYSA-N
XLogP3.57
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine
CID 106748968
tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113343346
N-(cyclopentylmethyl)-4-ethyl-3-nitroaniline
CID 63445406
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
3-bromo-N-[(4-cyclopropylphenyl)methyl]-4-nitroaniline
CID 82863062
N-(3-bromo-4-nitrophenyl)cycloheptanamine
CID 82864215
4-(cyclohexylmethylamino)-3-nitrobenzaldehyde
CID 78907006
5-bromo-N-(cyclopropylmethyl)-2-nitroaniline
CID 65341443
3-bromo-N-[(5-bromofuran-2-yl)methyl]-4-nitroaniline
CID 82864724
N-(3-bromo-4-nitrophenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 82862661
3-bromo-N-(2,3-dimethylcyclohexyl)-4-nitroaniline
CID 82862272
N-[(1-methylpiperidin-3-yl)methyl]-3-[(2-methylpropan-2-yl)oxy]-4-nitroaniline
CID 133430516

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(cyclobutylmethyl)-4-nitroaniline?
The IUPAC name of 3-bromo-N-(cyclobutylmethyl)-4-nitroaniline (CID 82862044) is 3-bromo-N-(cyclobutylmethyl)-4-nitroaniline.
What is the SMILES notation for 3-bromo-N-(cyclobutylmethyl)-4-nitroaniline?
The canonical SMILES for 3-bromo-N-(cyclobutylmethyl)-4-nitroaniline is O=[N+]([O-])c1ccc(NCC2CCC2)cc1Br.
What is the InChIKey of 3-bromo-N-(cyclobutylmethyl)-4-nitroaniline?
The InChIKey is UOWWCQWLXFGPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c12-10-6-9(4-5-11(10)14(15)16)13-7-8-2-1-3-8/h4-6,8,13H,1-3,7H2.
What are the key properties of 3-bromo-N-(cyclobutylmethyl)-4-nitroaniline?
3-bromo-N-(cyclobutylmethyl)-4-nitroaniline has a molecular weight of 285.14 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(cyclobutylmethyl)-4-nitroaniline is sourced from PubChem (CID 82862044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).