4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline

C12H16N2O3 — CID 83012928

IUPAC4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
SMILESC=CCNc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C12H16N2O3/c1-4-7-13-10-5-6-11(14(15)16)12(8-10)17-9(2)3/h4-6,8-9,13H,1,7H2,2-3H3
InChIKeyWZDLIMGMWSPFAZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.98
Rot. Bonds6

About 4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline

4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline (PubChem CID 83012928) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline.

Molecular Properties

Compound Name4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
PubChem CID83012928
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
SMILESC=CCNc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C12H16N2O3/c1-4-7-13-10-5-6-11(14(15)16)12(8-10)17-9(2)3/h4-6,8-9,13H,1,7H2,2-3H3
InChIKeyWZDLIMGMWSPFAZ-UHFFFAOYSA-N
XLogP2.98
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908
N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
CID 103462587
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
N,2-dimethyl-N'-(4-nitro-3-propan-2-yloxyphenyl)propane-1,3-diamine
CID 83013408
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
N'-(4-nitro-3-propan-2-yloxyphenyl)butane-1,4-diamine
CID 83002070
2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol
CID 83013404
2,2-dimethyl-3-(4-nitro-3-propan-2-yloxyanilino)propanoic acid
CID 83005729
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 83037133

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline?
The IUPAC name of 4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline (CID 83012928) is 4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline.
What is the SMILES notation for 4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline?
The canonical SMILES for 4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline is C=CCNc1ccc([N+](=O)[O-])c(OC(C)C)c1.
What is the InChIKey of 4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline?
The InChIKey is WZDLIMGMWSPFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-7-13-10-5-6-11(14(15)16)12(8-10)17-9(2)3/h4-6,8-9,13H,1,7H2,2-3H3.
What are the key properties of 4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline?
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline has a molecular weight of 236.27 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline is sourced from PubChem (CID 83012928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).