3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline

C10H13ClN2O3 — CID 82864734

IUPAC3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
SMILESCOCC(C)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H13ClN2O3/c1-7(6-16-2)12-8-3-4-10(13(14)15)9(11)5-8/h3-5,7,12H,6H2,1-2H3
InChIKeyBUONLYIOGQQZGC-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.69
Rot. Bonds5

About 3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline

3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline (PubChem CID 82864734) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is 3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
PubChem CID82864734
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
SMILESCOCC(C)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H13ClN2O3/c1-7(6-16-2)12-8-3-4-10(13(14)15)9(11)5-8/h3-5,7,12H,6H2,1-2H3
InChIKeyBUONLYIOGQQZGC-UHFFFAOYSA-N
XLogP2.69
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.69
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-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
4-bromo-N-(1-methoxypropan-2-yl)-3-nitroaniline
CID 79768316
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 82864442
3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline
CID 112740980
N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 23104376
3-chloro-N-[1-(4-fluorophenyl)propan-2-yl]-4-nitroaniline
CID 114830588
2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129
2-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 43078501
3-chloro-4-ethoxy-N-(1-methoxypropan-2-yl)aniline
CID 62534724
3-chloro-N-[[4-(methoxymethyl)phenyl]methyl]-4-nitroaniline
CID 82865316
1-N-(1-ethoxypropan-2-yl)-4-nitrobenzene-1,3-diamine
CID 106749193

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline?
The IUPAC name of 3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline (CID 82864734) is 3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline.
What is the SMILES notation for 3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline?
The canonical SMILES for 3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline is COCC(C)Nc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline?
The InChIKey is BUONLYIOGQQZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c1-7(6-16-2)12-8-3-4-10(13(14)15)9(11)5-8/h3-5,7,12H,6H2,1-2H3.
What are the key properties of 3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline?
3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline has a molecular weight of 244.68 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline is sourced from PubChem (CID 82864734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).