N-(3-methoxycyclobutyl)-2-nitroaniline

C11H14N2O3 — CID 104576705

IUPACN-(3-methoxycyclobutyl)-2-nitroaniline
SMILESCOC1CC(Nc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C11H14N2O3/c1-16-9-6-8(7-9)12-10-4-2-3-5-11(10)13(14)15/h2-5,8-9,12H,6-7H2,1H3
InChIKeyFETUAMQXZDXQJC-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.18
Rot. Bonds4

About N-(3-methoxycyclobutyl)-2-nitroaniline

N-(3-methoxycyclobutyl)-2-nitroaniline (PubChem CID 104576705) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is N-(3-methoxycyclobutyl)-2-nitroaniline.

Molecular Properties

Compound NameN-(3-methoxycyclobutyl)-2-nitroaniline
PubChem CID104576705
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC NameN-(3-methoxycyclobutyl)-2-nitroaniline
SMILESCOC1CC(Nc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C11H14N2O3/c1-16-9-6-8(7-9)12-10-4-2-3-5-11(10)13(14)15/h2-5,8-9,12H,6-7H2,1H3
InChIKeyFETUAMQXZDXQJC-UHFFFAOYSA-N
XLogP2.18
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.18
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-(4-methoxycyclohexyl)-2-nitroaniline
CID 113414363
N-(2-nitrophenyl)bicyclo[3.3.1]nonan-3-amine
CID 58349732
N-(2-nitrophenyl)-1,1-dioxothian-4-amine
CID 43615402
N-(2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222290
N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline
CID 139465701
2-nitro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107448138
N-[3-(4-bromophenyl)cyclobutyl]-2-nitroaniline
CID 43718231
6-[(3-methoxycyclobutyl)amino]-3-nitropyridine-2-carbonitrile
CID 103578096
tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
CID 59135470
N-(3-methylsulfanylcyclohexyl)-2-nitroaniline
CID 113237756
N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-nitroaniline
CID 43225012
CID 144564385
CID 144564385

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxycyclobutyl)-2-nitroaniline?
The IUPAC name of N-(3-methoxycyclobutyl)-2-nitroaniline (CID 104576705) is N-(3-methoxycyclobutyl)-2-nitroaniline.
What is the SMILES notation for N-(3-methoxycyclobutyl)-2-nitroaniline?
The canonical SMILES for N-(3-methoxycyclobutyl)-2-nitroaniline is COC1CC(Nc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of N-(3-methoxycyclobutyl)-2-nitroaniline?
The InChIKey is FETUAMQXZDXQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-16-9-6-8(7-9)12-10-4-2-3-5-11(10)13(14)15/h2-5,8-9,12H,6-7H2,1H3.
What are the key properties of N-(3-methoxycyclobutyl)-2-nitroaniline?
N-(3-methoxycyclobutyl)-2-nitroaniline has a molecular weight of 222.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxycyclobutyl)-2-nitroaniline is sourced from PubChem (CID 104576705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).