2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline

C12H16Cl2N2O3 — CID 106891579

IUPAC2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline
SMILESCCCC(COC)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16Cl2N2O3/c1-3-4-8(7-19-2)15-12-10(13)5-9(16(17)18)6-11(12)14/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyXWBAJCZVPMQTKJ-UHFFFAOYSA-N
MW307.18 g/mol
LogP4.13
Rot. Bonds7

About 2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline

2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline (PubChem CID 106891579) has the molecular formula C12H16Cl2N2O3 and a molecular weight of 307.18 g/mol. Its IUPAC name is 2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline
PubChem CID106891579
Molecular FormulaC12H16Cl2N2O3
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Name2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline
SMILESCCCC(COC)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16Cl2N2O3/c1-3-4-8(7-19-2)15-12-10(13)5-9(16(17)18)6-11(12)14/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyXWBAJCZVPMQTKJ-UHFFFAOYSA-N
XLogP4.13
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 54.13
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'}

Analyze 2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-(1-methoxypentan-2-yl)-2-nitroaniline
CID 115469706
3-(2,6-dichloro-4-nitroanilino)pentanoic acid
CID 106891196
2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline
CID 106891685
2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
2-(2,6-dichloro-4-nitroanilino)-N-(2-methoxyethyl)propanamide
CID 106891666
2-(2,6-dichloro-4-nitroanilino)hexanoic acid
CID 106891093
4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline
CID 12767781
2,6-difluoro-4-nitro-N-octan-4-ylaniline
CID 106026448
4-N-(3-fluoro-5-nitrophenyl)-5-methoxypentane-1,4-diamine
CID 107334413
4-methoxy-3-(3-methyl-5-nitroanilino)butan-1-ol
CID 106157996
3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107191272

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline (CID 106891579) is 2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline is CCCC(COC)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline?
The InChIKey is XWBAJCZVPMQTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O3/c1-3-4-8(7-19-2)15-12-10(13)5-9(16(17)18)6-11(12)14/h5-6,8,15H,3-4,7H2,1-2H3.
What are the key properties of 2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline?
2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline has a molecular weight of 307.18 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline is sourced from PubChem (CID 106891579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).