N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline

C10H11BrN2O3 — CID 115594976

IUPACN-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline
SMILESC=C(Br)CNc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O3/c1-7(11)6-12-9-4-3-8(16-2)5-10(9)13(14)15/h3-5,12H,1,6H2,2H3
InChIKeyQIZLPANIQISJEM-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.92
Rot. Bonds5

About N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline

N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline (PubChem CID 115594976) has the molecular formula C10H11BrN2O3 and a molecular weight of 287.11 g/mol. Its IUPAC name is N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline
PubChem CID115594976
Molecular FormulaC10H11BrN2O3
Molecular Weight287.11 g/mol
Exact Mass286.00
IUPAC NameN-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline
SMILESC=C(Br)CNc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O3/c1-7(11)6-12-9-4-3-8(16-2)5-10(9)13(14)15/h3-5,12H,1,6H2,2H3
InChIKeyQIZLPANIQISJEM-UHFFFAOYSA-N
XLogP2.92
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline
CID 115671735
N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline
CID 115627397
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline
CID 115657655
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
2-[(4-methoxy-2-nitroanilino)methyl]phenol
CID 43717858
2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79456576
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
CID 66107109
1-N-(4-methoxy-2-nitrophenyl)-2-N-methylpropane-1,2-diamine
CID 114268068
4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline
CID 104624092

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline?
The IUPAC name of N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline (CID 115594976) is N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline?
The canonical SMILES for N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline is C=C(Br)CNc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline?
The InChIKey is QIZLPANIQISJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O3/c1-7(11)6-12-9-4-3-8(16-2)5-10(9)13(14)15/h3-5,12H,1,6H2,2H3.
What are the key properties of N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline?
N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline has a molecular weight of 287.11 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline is sourced from PubChem (CID 115594976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).