N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline

C10H11ClN2O2 — CID 115637284

IUPACN-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline
SMILESC=C(Cl)CNc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C10H11ClN2O2/c1-7-5-9(12-6-8(2)11)3-4-10(7)13(14)15/h3-5,12H,2,6H2,1H3
InChIKeyVXTRQZHNHFGSRR-UHFFFAOYSA-N
MW226.66 g/mol
LogP3.07
Rot. Bonds4

About N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline

N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline (PubChem CID 115637284) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline
PubChem CID115637284
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC NameN-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline
SMILESC=C(Cl)CNc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C10H11ClN2O2/c1-7-5-9(12-6-8(2)11)3-4-10(7)13(14)15/h3-5,12H,2,6H2,1H3
InChIKeyVXTRQZHNHFGSRR-UHFFFAOYSA-N
XLogP3.07
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 53.07
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

N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888
2-(tert-butylamino)-N-(3-methyl-4-nitrophenyl)acetamide
CID 79257620
3-methyl-4-nitro-N-octylaniline
CID 55191806
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
3-amino-4-(3-methyl-4-nitroanilino)butan-2-ol
CID 64540653
1-(3-methyl-4-nitroanilino)pentan-2-ol
CID 115622923
4-methyl-2-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63324660
N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline
CID 115657655
3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol
CID 115886083
(2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol
CID 96528599
1-methoxy-3-(3-methyl-4-nitroanilino)propan-2-ol
CID 56791636

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline?
The IUPAC name of N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline (CID 115637284) is N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline.
What is the SMILES notation for N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline?
The canonical SMILES for N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline is C=C(Cl)CNc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline?
The InChIKey is VXTRQZHNHFGSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2/c1-7-5-9(12-6-8(2)11)3-4-10(7)13(14)15/h3-5,12H,2,6H2,1H3.
What are the key properties of N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline?
N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline has a molecular weight of 226.66 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline is sourced from PubChem (CID 115637284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).