2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid

C16H23N3O6 — CID 86737989

IUPAC2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(CC(=O)O)c(C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O6/c1-5-11(6-2)17-15-12(18(22)23)7-10(8-13(20)21)14(9(3)4)16(15)19(24)25/h7,9,11,17H,5-6,8H2,1-4H3,(H,20,21)
InChIKeyRCWROITXXVTZQB-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.85
Rot. Bonds9

About 2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid

2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid (PubChem CID 86737989) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid
PubChem CID86737989
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Name2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(CC(=O)O)c(C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O6/c1-5-11(6-2)17-15-12(18(22)23)7-10(8-13(20)21)14(9(3)4)16(15)19(24)25/h7,9,11,17H,5-6,8H2,1-4H3,(H,20,21)
InChIKeyRCWROITXXVTZQB-UHFFFAOYSA-N
XLogP3.85
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.85
H-Bond Donors ≤ 52
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

[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
CID 533681
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
4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine
CID 86733660
4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline
CID 12767767
[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
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate
CID 12940766
N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine
CID 14577884
N-butan-2-yl-3-(ethoxymethyl)-4-ethyl-2,6-dinitroaniline
CID 154125076
4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide
CID 21320411

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid?
The IUPAC name of 2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid (CID 86737989) is 2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid?
The canonical SMILES for 2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid is CCC(CC)Nc1c([N+](=O)[O-])cc(CC(=O)O)c(C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid?
The InChIKey is RCWROITXXVTZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-5-11(6-2)17-15-12(18(22)23)7-10(8-13(20)21)14(9(3)4)16(15)19(24)25/h7,9,11,17H,5-6,8H2,1-4H3,(H,20,21).
What are the key properties of 2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid?
2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid has a molecular weight of 353.38 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid is sourced from PubChem (CID 86737989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).