4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline

C12H16ClN3O5 — CID 12767781

IUPAC4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline
SMILESCCC(COC)Nc1c([N+](=O)[O-])cc(Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O5/c1-4-8(6-21-3)14-11-10(15(17)18)5-9(13)7(2)12(11)16(19)20/h5,8,14H,4,6H2,1-3H3
InChIKeyNIQYQGDOLAFRQU-UHFFFAOYSA-N
MW317.73 g/mol
LogP3.30
Rot. Bonds7

About 4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline

4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline (PubChem CID 12767781) has the molecular formula C12H16ClN3O5 and a molecular weight of 317.73 g/mol. Its IUPAC name is 4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline.

Molecular Properties

Compound Name4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline
PubChem CID12767781
Molecular FormulaC12H16ClN3O5
Molecular Weight317.73 g/mol
Exact Mass317.08
IUPAC Name4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline
SMILESCCC(COC)Nc1c([N+](=O)[O-])cc(Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O5/c1-4-8(6-21-3)14-11-10(15(17)18)5-9(13)7(2)12(11)16(19)20/h5,8,14H,4,6H2,1-3H3
InChIKeyNIQYQGDOLAFRQU-UHFFFAOYSA-N
XLogP3.30
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline;hydrochloride
CID 173289228
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride
CID 19359142
[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
CID 533681
[4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium
CID 142248955
2,4-difluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
CID 81310950
4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine
CID 86733660
N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine
CID 14577884
3-chloro-N-(1-methoxypropan-2-yl)-2-methyl-6-nitroaniline
CID 112740980
2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline
CID 106891579
2-fluoro-N-(1-methoxybutan-2-yl)-6-nitroaniline
CID 81310423
4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline
CID 12767767
[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate
CID 12940766

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline?
The IUPAC name of 4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline (CID 12767781) is 4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline.
What is the SMILES notation for 4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline?
The canonical SMILES for 4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline is CCC(COC)Nc1c([N+](=O)[O-])cc(Cl)c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline?
The InChIKey is NIQYQGDOLAFRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O5/c1-4-8(6-21-3)14-11-10(15(17)18)5-9(13)7(2)12(11)16(19)20/h5,8,14H,4,6H2,1-3H3.
What are the key properties of 4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline?
4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline has a molecular weight of 317.73 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline is sourced from PubChem (CID 12767781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).