[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate

C15H20ClN3O6 — CID 12940766

IUPAC[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(C)c(COC(=O)CCl)c1[N+](=O)[O-]
InChIInChI=1S/C15H20ClN3O6/c1-4-10(5-2)17-14-12(18(21)22)6-9(3)11(15(14)19(23)24)8-25-13(20)7-16/h6,10,17H,4-5,7-8H2,1-3H3
InChIKeyLTANTWIUKYWAMX-UHFFFAOYSA-N
MW373.79 g/mol
LogP3.69
Rot. Bonds9

About [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate

[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate (PubChem CID 12940766) has the molecular formula C15H20ClN3O6 and a molecular weight of 373.79 g/mol. Its IUPAC name is [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate.

Molecular Properties

Compound Name[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate
PubChem CID12940766
Molecular FormulaC15H20ClN3O6
Molecular Weight373.79 g/mol
Exact Mass373.10
IUPAC Name[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(C)c(COC(=O)CCl)c1[N+](=O)[O-]
InChIInChI=1S/C15H20ClN3O6/c1-4-10(5-2)17-14-12(18(21)22)6-9(3)11(15(14)19(23)24)8-25-13(20)7-16/h6,10,17H,4-5,7-8H2,1-3H3
InChIKeyLTANTWIUKYWAMX-UHFFFAOYSA-N
XLogP3.69
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine
CID 86733660
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
N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine
CID 14577884
[4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium
CID 142248955
4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline
CID 12767781
2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid
CID 86737989
ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate
CID 23335980
3-(2-chloroethyl)-4-methyl-2,6-dinitro-N-prop-1-enylaniline
CID 173460172
4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene
CID 20563836
N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline
CID 154125076

Frequently Asked Questions

What is the IUPAC name of [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate?
The IUPAC name of [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate (CID 12940766) is [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate.
What is the SMILES notation for [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate?
The canonical SMILES for [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate is CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(COC(=O)CCl)c1[N+](=O)[O-].
What is the InChIKey of [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate?
The InChIKey is LTANTWIUKYWAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O6/c1-4-10(5-2)17-14-12(18(21)22)6-9(3)11(15(14)19(23)24)8-25-13(20)7-16/h6,10,17H,4-5,7-8H2,1-3H3.
What are the key properties of [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate?
[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate has a molecular weight of 373.79 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate is sourced from PubChem (CID 12940766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).