3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline

C11H15ClN2O3 — CID 112740980

IUPAC3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline
SMILESCOCC(C)Nc1c([N+](=O)[O-])ccc(Cl)c1C
InChIInChI=1S/C11H15ClN2O3/c1-7(6-17-3)13-11-8(2)9(12)4-5-10(11)14(15)16/h4-5,7,13H,6H2,1-3H3
InChIKeyKRHMMWCMUBDGHN-UHFFFAOYSA-N
MW258.70 g/mol
LogP3.00
Rot. Bonds5

About 3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline

3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline (PubChem CID 112740980) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline
PubChem CID112740980
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline
SMILESCOCC(C)Nc1c([N+](=O)[O-])ccc(Cl)c1C
InChIInChI=1S/C11H15ClN2O3/c1-7(6-17-3)13-11-8(2)9(12)4-5-10(11)14(15)16/h4-5,7,13H,6H2,1-3H3
InChIKeyKRHMMWCMUBDGHN-UHFFFAOYSA-N
XLogP3.00
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 53.00
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

3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 82864734
3-chloro-N-(2-ethoxypropyl)-2-methyl-6-nitroaniline
CID 112740997
2-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 43078501
2-(3-chloro-2-methyl-6-nitroanilino)ethyl carbamate
CID 112740994
4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline
CID 12767781
1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol
CID 114271190
3-chloro-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-5-nitrobenzenesulfonamide
CID 8777981
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
CID 104713416
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxypropan-2-amine
CID 55242836
2-chloro-N-(1-methoxypropan-2-yl)-6-methylaniline
CID 66251264
N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 23104376

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline?
The IUPAC name of 3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline (CID 112740980) is 3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline.
What is the SMILES notation for 3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline?
The canonical SMILES for 3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline is COCC(C)Nc1c([N+](=O)[O-])ccc(Cl)c1C.
What is the InChIKey of 3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline?
The InChIKey is KRHMMWCMUBDGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-7(6-17-3)13-11-8(2)9(12)4-5-10(11)14(15)16/h4-5,7,13H,6H2,1-3H3.
What are the key properties of 3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline?
3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline has a molecular weight of 258.70 g/mol, XLogP of 3.00, 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)-2-methyl-6-nitroaniline is sourced from PubChem (CID 112740980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).