N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine

C11H13BrN2O3 — CID 82718581

IUPACN-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine
SMILESCC1OCCC1Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O3/c1-7-10(4-5-17-7)13-8-2-3-9(12)11(6-8)14(15)16/h2-3,6-7,10,13H,4-5H2,1H3
InChIKeyMTCLYAWJOUDGGH-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.95
Rot. Bonds3

About N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine

N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine (PubChem CID 82718581) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine.

Molecular Properties

Compound NameN-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine
PubChem CID82718581
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC NameN-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine
SMILESCC1OCCC1Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13BrN2O3/c1-7-10(4-5-17-7)13-8-2-3-9(12)11(6-8)14(15)16/h2-3,6-7,10,13H,4-5H2,1H3
InChIKeyMTCLYAWJOUDGGH-UHFFFAOYSA-N
XLogP2.95
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.95
H-Bond Donors ≤ 51
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

N-(3-iodo-4-nitrophenyl)-2-methyloxolan-3-amine
CID 103873043
4-bromo-N-(3,4-dimethylcyclohexyl)-3-nitroaniline
CID 79768143
(2S,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine
CID 97358653
4-bromo-N-cyclohexyl-3-nitroaniline
CID 79767525
N-(4-bromo-3-nitrophenyl)oxan-3-amine
CID 79767288
4-bromo-3-nitro-N-(4-propan-2-ylcyclohexyl)aniline
CID 79767678
N-(4-bromo-3-nitrophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853920
N-(4-bromo-3-nitrophenyl)tricyclo[5.2.1.02,6]decan-8-amine
CID 79760146
4-bromo-N-(3-cyclopropylcyclohexyl)-3-nitroaniline
CID 79754151
2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide
CID 107278017
4-bromo-3-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 79754258
(2R,3R)-N-(3,4-difluorophenyl)-2-methyloxolan-3-amine
CID 97358475

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine?
The IUPAC name of N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine (CID 82718581) is N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine.
What is the SMILES notation for N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine?
The canonical SMILES for N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine is CC1OCCC1Nc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine?
The InChIKey is MTCLYAWJOUDGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-7-10(4-5-17-7)13-8-2-3-9(12)11(6-8)14(15)16/h2-3,6-7,10,13H,4-5H2,1H3.
What are the key properties of N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine?
N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine has a molecular weight of 301.14 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-nitrophenyl)-2-methyloxolan-3-amine is sourced from PubChem (CID 82718581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).