propan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate

C13H18N2O5 — CID 57221778

IUPACpropan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate
SMILESCC(C)OC(=O)c1c(OC(C)C)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H18N2O5/c1-7(2)19-10-6-5-9(15(17)18)12(14)11(10)13(16)20-8(3)4/h5-8H,14H2,1-4H3
InChIKeyMVBHPWQXJWXQFJ-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.53
Rot. Bonds5

About propan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate

propan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate (PubChem CID 57221778) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is propan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate
PubChem CID57221778
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Namepropan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate
SMILESCC(C)OC(=O)c1c(OC(C)C)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H18N2O5/c1-7(2)19-10-6-5-9(15(17)18)12(14)11(10)13(16)20-8(3)4/h5-8H,14H2,1-4H3
InChIKeyMVBHPWQXJWXQFJ-UHFFFAOYSA-N
XLogP2.53
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

propan-2-yl 2-formyl-6-nitrobenzoate
CID 133062231
1-(2,6-diamino-3-nitrophenyl)ethanone
CID 163623643
3-nitro-5-propan-2-yloxypyridin-4-amine
CID 130057896
3-nitro-4-propan-2-yloxybenzoyl chloride
CID 164518818
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
3-nitro-6-propan-2-yloxypyridin-2-amine
CID 14551122
4-nitro-3-propan-2-yloxybenzenesulfonamide
CID 83012857
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
diethyl 2-(3-amino-2-methoxycarbonyl-4-nitrophenyl)propanedioate
CID 59645465
2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone
CID 118247634
propan-2-yl 2-amino-3,6-difluorobenzoate
CID 60836795

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate?
The IUPAC name of propan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate (CID 57221778) is propan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate.
What is the SMILES notation for propan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate?
The canonical SMILES for propan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate is CC(C)OC(=O)c1c(OC(C)C)ccc([N+](=O)[O-])c1N.
What is the InChIKey of propan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate?
The InChIKey is MVBHPWQXJWXQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-7(2)19-10-6-5-9(15(17)18)12(14)11(10)13(16)20-8(3)4/h5-8H,14H2,1-4H3.
What are the key properties of propan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate?
propan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate has a molecular weight of 282.30 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate is sourced from PubChem (CID 57221778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).