N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline

C10H11ClN2O3 — CID 115657655

IUPACN-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline
SMILESC=C(Cl)CNc1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O3/c1-7(11)6-12-9-5-8(16-2)3-4-10(9)13(14)15/h3-5,12H,1,6H2,2H3
InChIKeyHLSCEUIUTIMHKJ-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.77
Rot. Bonds5

About N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline

N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline (PubChem CID 115657655) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline
PubChem CID115657655
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC NameN-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline
SMILESC=C(Cl)CNc1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O3/c1-7(11)6-12-9-5-8(16-2)3-4-10(9)13(14)15/h3-5,12H,1,6H2,2H3
InChIKeyHLSCEUIUTIMHKJ-UHFFFAOYSA-N
XLogP2.77
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.77
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

5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
N-(2-bromoprop-2-enyl)-4-methoxy-2-nitroaniline
CID 115594976
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025
N-[2-(5-methoxy-2-nitroanilino)ethyl]acetamide
CID 79769955
2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
CID 107849465
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188
N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline
CID 103704686
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
(E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine
CID 113414919
1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594309
5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
CID 104925560

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline?
The IUPAC name of N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline (CID 115657655) is N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline?
The canonical SMILES for N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline is C=C(Cl)CNc1cc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline?
The InChIKey is HLSCEUIUTIMHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c1-7(11)6-12-9-5-8(16-2)3-4-10(9)13(14)15/h3-5,12H,1,6H2,2H3.
What are the key properties of N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline?
N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline has a molecular weight of 242.66 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline is sourced from PubChem (CID 115657655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).